N-cyclopropyl-7-{imidazo[1,2-a]pyridine-3-carbonyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 432383
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1CCc2c(ncnc2CC1)NC1CC1
• Canonical SMILES: O=C(c1cnc2n1cccc2)N1CCc2c(CC1)ncnc2NC1CC1
• InChI: InChI=1S/C19H20N6O/c26-19(16-11-20-17-3-1-2-8-25(16)17)24-9-6-14-15(7-10-24)21-12-22-18(14)23-13-4-5-13/h1-3,8,11-13H,4-7,9-10H2,(H,21,22,23)
• InChIKey: CXAYHGTZZGQNSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-7-{imidazo[1,2-a]pyridine-3-carbonyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-cyclopropyl-7-{imidazo[1,2-a]pyridine-3-carbonyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-cyclopropyl-7-(imidazo[1,2-a]pyridin-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.20377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5333099
• LogD (pH = 7.4): 0.66779315
• Log P: 0.66967905
• 摩尔折射率: 101.1679 cm^3
• 极化性: 36.509468 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.88
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3