4-[(dimethylamino)methyl]-1-[2-(phenylamino)pyrimidine-5-carbonyl]azepan-4-ol

• ChemBase编号: 491848
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C20H27N5O2/c1-24(2)15-20(27)9-6-11-25(12-10-20)18(26)16-13-21-19(22-14-16)23-17-7-4-3-5-8-17/h3-5,7-8,13-14,27H,6,9-12,15H2,1-2H3,(H,21,22,23)
• InChIKey: JSMUMHCJUFUEDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[2-(phenylamino)pyrimidine-5-carbonyl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[2-(phenylamino)pyrimidine-5-carbonyl]azepan-4-ol
• 别名: 1-[(2-anilino-5-pyrimidinyl)carbonyl]-4-[(dimethylamino)methyl]-4-azepanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.13
• 极化表面积: 81.59 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.80062
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0313077
• LogD (pH = 7.4): -0.5225481
• Log P: 1.2442752
• 摩尔折射率: 106.3039 cm^3
• 极化性: 40.100513 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5