2-cyclopropyl-N-(1H-indol-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 751345
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: n1c(nc2c(c1NCc1c3c([nH]cc3)ccc1)CCNCC2)C1CC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCc1cccc2c1cc[nH]2)C1CC1
• InChI: InChI=1S/C20H23N5/c1-2-14(15-7-11-22-17(15)3-1)12-23-20-16-6-9-21-10-8-18(16)24-19(25-20)13-4-5-13/h1-3,7,11,13,21-22H,4-6,8-10,12H2,(H,23,24,25)
• InChIKey: BHYJNYSQDCRQFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-(1H-indol-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopropyl-N-(1H-indol-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopropyl-N-(1H-indol-4-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 16.340199
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.117083974
• LogD (pH = 7.4): 1.0812439
• Log P: 3.2037506
• 摩尔折射率: 101.6871 cm^3
• 极化性: 39.06562 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.24
• LOG S: -2.54
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4