N-ethyl-1-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidine-3-carboxamide

• ChemBase ID: 480454
• Molecular Formular: C18H30N6O2
• Molecular Mass: 362.4698
• Monoisotopic Mass: 362.24302423
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1CC(C(=O)NCC)CC1
• Canonical SMILES: COCCNc1nc(N2CCC(C2)C(=O)NCC)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H30N6O2/c1-3-20-17(25)13-6-10-24(12-13)16-14-4-7-19-8-5-15(14)22-18(23-16)21-9-11-26-2/h13,19H,3-12H2,1-2H3,(H,20,25)(H,21,22,23)
• InChIKey: ZEAVBZFUGQWWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidine-3-carboxamide
• Synonyms: N-ethyl-1-{2-[(2-methoxyethyl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.178038
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.1717246
• LogD (pH = 7.4): -1.8329239
• Log P: 0.3315383
• Molar Refractivity: 104.4769 cm^3
• Polarizability: 38.43416 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.34
• LOG S: -2.01
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 7