(3S,4S)-1-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(dimethylamino)pyrrolidin-3-ol

• ChemBase编号: 440285
• 分子式: C14H24N6O
• 平均质量: 292.37996
• 单一同位素质量: 292.20115942
• SMILES: c1(N2C[C@@H]([C@H](C2)O)N(C)C)nc(nc2c1CCNCC2)N
• Canonical SMILES: Nc1nc2CCNCCc2c(n1)N1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C14H24N6O/c1-19(2)11-7-20(8-12(11)21)13-9-3-5-16-6-4-10(9)17-14(15)18-13/h11-12,16,21H,3-8H2,1-2H3,(H2,15,17,18)/t11-,12-/m0/s1
• InChIKey: XWWZAOZYECOCGK-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(dimethylamino)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(dimethylamino)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-(dimethylamino)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.169033
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -6.7027392
• LogD (pH = 7.4): -3.5642035
• Log P: -0.20462942
• 摩尔折射率: 84.5284 cm^3
• 极化性: 31.300266 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.86
• LOG S: 0.53
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2