N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 687792
• Molecular Formular: C16H15ClN4S
• Molecular Mass: 330.8351
• Monoisotopic Mass: 330.07059518
• SMILES: c1(c(c2c(s1)cccc2)Cl)CNc1c2c(ncn1)CNCC2
• Canonical SMILES: Clc1c(CNc2ncnc3c2CCNC3)sc2c1cccc2
• InChI: InChI=1S/C16H15ClN4S/c17-15-11-3-1-2-4-13(11)22-14(15)8-19-16-10-5-6-18-7-12(10)20-9-21-16/h1-4,9,18H,5-8H2,(H,19,20,21)
• InChIKey: HGMXLJGABWPGGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(3-chloro-1-benzothien-2-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.288301
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.84695446
• LogD (pH = 7.4): 2.5631654
• Log P: 3.1336625
• Molar Refractivity: 91.8066 cm^3
• Polarizability: 35.403786 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.02
• LOG S: -4.04
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 3