N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyridine-4-carboxamide

• ChemBase编号: 584797
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: n1c(ncc(c1C)C(NC(=O)c1ccncc1)C)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C18H17N5O/c1-12-16(11-21-17(22-12)14-3-7-19-8-4-14)13(2)23-18(24)15-5-9-20-10-6-15/h3-11,13H,1-2H3,(H,23,24)
• InChIKey: WIJLUDPFHVINNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyridine-4-carboxamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyridine-4-carboxamide
• 别名: N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.158256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2750428
• LogD (pH = 7.4): 1.2807775
• Log P: 1.2808509
• 摩尔折射率: 101.4176 cm^3
• 极化性: 34.88878 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: 1.09
• LOG S: -4.2
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4