N-[(1R,2S)-2-phenylcyclopropyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 613267
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)Nc1c2c(ncn1)CCNCC2
• Canonical SMILES: N1CCc2c(CC1)ncnc2N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C17H20N4/c1-2-4-12(5-3-1)14-10-16(14)21-17-13-6-8-18-9-7-15(13)19-11-20-17/h1-5,11,14,16,18H,6-10H2,(H,19,20,21)/t14-,16+/m0/s1
• InChIKey: IIXCBVDAQMBAPD-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.33326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1856918
• LogD (pH = 7.4): -0.0847983
• Log P: 1.9980344
• 摩尔折射率: 85.7422 cm^3
• 极化性: 32.000317 Å^3
• 极化表面积: 49.84 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: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -1.89
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3