N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 671108
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C19H19N5O2/c1-14-4-2-5-17(25)24(14)11-3-8-21-19(26)16-12-22-18(23-13-16)15-6-9-20-10-7-15/h2,4-7,9-10,12-13H,3,8,11H2,1H3,(H,21,26)
• InChIKey: QGVJTTJMZCWCJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.143297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66856563
• LogD (pH = 7.4): 0.6704953
• Log P: 0.67052066
• 摩尔折射率: 111.6091 cm^3
• 极化性: 37.329712 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.06
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6