N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 415922
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: C(=O)(N(C1Cc2c(C1)cccc2)C)c1cnc(nc1)c1cnccc1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1cccnc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H18N4O/c1-24(18-9-14-5-2-3-6-15(14)10-18)20(25)17-12-22-19(23-13-17)16-7-4-8-21-11-16/h2-8,11-13,18H,9-10H2,1H3
• InChIKey: MTNMJTXCZIYXOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4975648
• LogD (pH = 7.4): 2.505774
• Log P: 2.5058799
• 摩尔折射率: 107.1957 cm^3
• 极化性: 36.992065 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.12
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3