N-methyl-2-(pyridin-3-yl)-N-[1-(pyridin-3-yl)pentyl]pyrimidine-5-carboxamide

• ChemBase编号: 596923
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(N(C(c1cnccc1)CCCC)C)c1cnc(nc1)c1cnccc1
• Canonical SMILES: CCCCC(N(C(=O)c1cnc(nc1)c1cccnc1)C)c1cccnc1
• InChI: InChI=1S/C21H23N5O/c1-3-4-9-19(16-7-5-10-22-12-16)26(2)21(27)18-14-24-20(25-15-18)17-8-6-11-23-13-17/h5-8,10-15,19H,3-4,9H2,1-2H3
• InChIKey: ZKTGGPZUFGHWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-3-yl)-N-[1-(pyridin-3-yl)pentyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2-(pyridin-3-yl)-N-[1-(pyridin-3-yl)pentyl]pyrimidine-5-carboxamide
• 别名: N-methyl-2-pyridin-3-yl-N-(1-pyridin-3-ylpentyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.571953
• LogD (pH = 7.4): 2.6483314
• Log P: 2.6493974
• 摩尔折射率: 115.4488 cm^3
• 极化性: 40.50198 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -1.97
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 7