N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 665761
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(ncc(C(=O)NCC(c2c(C)cccc2)N(C)C)cn1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCC(c1ccccc1C)N(C)C
• InChI: InChI=1S/C21H23N5O/c1-15-7-4-5-9-18(15)19(26(2)3)14-25-21(27)17-12-23-20(24-13-17)16-8-6-10-22-11-16/h4-13,19H,14H2,1-3H3,(H,25,27)
• InChIKey: JJHDXUZZLBTTDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0735445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2969164
• LogD (pH = 7.4): 1.5026119
• Log P: 2.4647803
• 摩尔折射率: 117.2947 cm^3
• 极化性: 41.016613 Å^3
• 极化表面积: 71.01 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: 2.23
• LOG S: -3.74
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6