N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 360915
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C18H20N6O/c1-23(8-4-5-14-9-22-24(2)13-14)18(25)16-11-20-17(21-12-16)15-6-3-7-19-10-15/h3,6-7,9-13H,4-5,8H2,1-2H3
• InChIKey: OBNHGYLQVLXEFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1678284
• LogD (pH = 7.4): 1.1761409
• Log P: 1.1762481
• 摩尔折射率: 117.7203 cm^3
• 极化性: 36.28636 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 0.03
• LOG S: -2.99
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6