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

• ChemBase编号: 743038
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(N2C[C@@H]([C@H](C2)O)N(C)C)nc(nc2c1CCNCC2)c1occc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)c1nc(nc2c1CCNCC2)c1ccco1)C
• InChI: InChI=1S/C18H25N5O2/c1-22(2)14-10-23(11-15(14)24)18-12-5-7-19-8-6-13(12)20-17(21-18)16-4-3-9-25-16/h3-4,9,14-15,19,24H,5-8,10-11H2,1-2H3/t14-,15-/m0/s1
• InChIKey: WJQDXDLSUPWXQV-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.169202
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.7769194
• LogD (pH = 7.4): -1.8016323
• Log P: 1.4450586
• 摩尔折射率: 107.684 cm^3
• 极化性: 37.30435 Å^3
• 极化表面积: 77.66 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: 6
• 质子供体: 2
• Log P: -1.34
• LOG S: 0.45
• 极化表面积: 77.66 Å^2
• 可自由旋转的化学键: 3