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

• ChemBase编号: 496917
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCc2c(ncnc2CC1)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)N1CCc2c(CC1)ncnc2NC1CC1
• InChI: InChI=1S/C18H19N7O/c26-18(15-10-16-19-6-1-7-25(16)23-15)24-8-4-13-14(5-9-24)20-11-21-17(13)22-12-2-3-12/h1,6-7,10-12H,2-5,8-9H2,(H,20,21,22)
• InChIKey: HZFPQBBNBPSPIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-7-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-cyclopropyl-7-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-cyclopropyl-7-(pyrazolo[1,5-a]pyrimidin-2-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9743723
• LogD (pH = 7.4): 1.0282189
• Log P: 1.0289514
• 摩尔折射率: 108.7556 cm^3
• 极化性: 35.636684 Å^3
• 极化表面积: 88.31 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: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.73
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 3