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

• ChemBase编号: 725197
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(N2CC(CC2)(c2ccccc2)O)c2c(nc1N(C)C)CCNCC2
• Canonical SMILES: CN(c1nc(N2CCC(C2)(O)c2ccccc2)c2c(n1)CCNCC2)C
• InChI: InChI=1S/C20H27N5O/c1-24(2)19-22-17-9-12-21-11-8-16(17)18(23-19)25-13-10-20(26,14-25)15-6-4-3-5-7-15/h3-7,21,26H,8-14H2,1-2H3
• InChIKey: CEDVNTUQIWHXBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.19
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.67

JChem

• 摩尔折射率: 105.9349 cm^3
• 极化性: 39.347965 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.652695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0819441
• LogD (pH = 7.4): 0.2009692
• Log P: 2.3621304