(3S)-3-{[4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}azepan-2-one

• ChemBase编号: 365471
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c(cnc(n1)N[C@@H]1C(=O)NCCCC1)c1ccncc1)c1ccc(cc1)C
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1ncc(c(n1)c1ccc(cc1)C)c1ccncc1
• InChI: InChI=1S/C22H23N5O/c1-15-5-7-17(8-6-15)20-18(16-9-12-23-13-10-16)14-25-22(27-20)26-19-4-2-3-11-24-21(19)28/h5-10,12-14,19H,2-4,11H2,1H3,(H,24,28)(H,25,26,27)/t19-/m0/s1
• InChIKey: VZRIDDOYXJWHHE-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-{[4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}azepan-2-one
• IUPAC传统名: (3S)-3-{[4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}azepan-2-one
• 别名: (3S)-3-{[4-(4-methylphenyl)-5-pyridin-4-ylpyrimidin-2-yl]amino}azepan-2-one

理论计算性质

JChem

• Acid pKa: 12.1779995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0860212
• LogD (pH = 7.4): 3.1337326
• Log P: 3.1343887
• 摩尔折射率: 110.3376 cm^3
• 极化性: 44.022175 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.48
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4