N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 518990
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: C(=O)(N[C@H](c1ncccc1C)C)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C18H17N5O/c1-12-4-3-7-20-16(12)13(2)23-18(24)15-10-21-17(22-11-15)14-5-8-19-9-6-14/h3-11,13H,1-2H3,(H,23,24)/t13-/m0/s1
• InChIKey: KNVPMXYDEWMFPW-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(1S)-1-(3-methyl-2-pyridinyl)ethyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.11282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8028547
• LogD (pH = 7.4): 1.8523723
• Log P: 1.8530418
• 摩尔折射率: 101.4202 cm^3
• 极化性: 34.89586 Å^3
• 极化表面积: 80.66 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.17
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4