N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 505086
• Molecular Formular: C18H26N8O
• Molecular Mass: 370.45204
• Monoisotopic Mass: 370.22295749
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H26N8O/c1-13-14-6-2-3-7-15(14)21-16(20-13)10-19-18(27)12-26-17(22-23-24-26)11-25-8-4-5-9-25/h2-12H2,1H3,(H,19,27)
• InChIKey: IDHDPOMCRMHJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.553031
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.3726451
• LogD (pH = 7.4): 0.48771513
• Log P: 0.52383184
• Molar Refractivity: 114.1863 cm^3
• Polarizability: 38.22277 Å^3
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.18
• LOG S: -2.91
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 6