(1r,4r)-4-{[1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-yl]amino}cyclohexan-1-ol

• ChemBase编号: 493983
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(N[C@@H]2CC[C@H](CC2)O)CCC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC1CCCN(CC1)c1nc(C)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C21H29FN4O/c1-14-19-13-15(22)4-9-20(19)25-21(23-14)26-11-2-3-16(10-12-26)24-17-5-7-18(27)8-6-17/h4,9,13,16-18,24,27H,2-3,5-8,10-12H2,1H3/t16?,17-,18-
• InChIKey: IDMKXGFNOCNHSJ-ZNUUHSPMSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-yl]amino}cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-{[1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-yl]amino}cyclohexan-1-ol
• 别名: trans-4-{[1-(6-fluoro-4-methyl-2-quinazolinyl)-4-azepanyl]amino}cyclohexanol

理论计算性质

JChem

• Acid pKa: 15.256615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18165338
• LogD (pH = 7.4): 0.15660837
• Log P: 3.0596373
• 摩尔折射率: 105.4677 cm^3
• 极化性: 41.382957 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.89
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3