3-phenyl-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 521079
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(N2CC(CC2)(c2ccccc2)O)c2c(ncn1)CCNCC2
• Canonical SMILES: OC1(CCN(C1)c1ncnc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C18H22N4O/c23-18(14-4-2-1-3-5-14)8-11-22(12-18)17-15-6-9-19-10-7-16(15)20-13-21-17/h1-5,13,19,23H,6-12H2
• InChIKey: XLMHTBKFJLRHGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 3-phenyl-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol
• 别名: 3-phenyl-1-(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: 13.652689
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6053847
• LogD (pH = 7.4): -0.50232786
• Log P: 1.5753005
• 摩尔折射率: 91.5603 cm^3
• 极化性: 34.526424 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -0.68
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2