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

• ChemBase编号: 392250
• 分子式: C17H14ClN5O
• 平均质量: 339.77896
• 单一同位素质量: 339.08868777
• SMILES: C(=O)(N(Cc1c(nccc1)Cl)C)c1cnc(nc1)c1cnccc1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1cccnc1)Cc1cccnc1Cl
• InChI: InChI=1S/C17H14ClN5O/c1-23(11-13-5-3-7-20-15(13)18)17(24)14-9-21-16(22-10-14)12-4-2-6-19-8-12/h2-10H,11H2,1H3
• InChIKey: PRUQGUNDNQNZJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-N-methyl-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): 1.7544774
• LogD (pH = 7.4): 1.7626972
• Log P: 1.7628033
• 摩尔折射率: 103.1701 cm^3
• 极化性: 35.074863 Å^3
• 极化表面积: 71.87 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: 0
• Log P: 0.41
• LOG S: -2.03
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4