N-[(4,6-dimethylpyridin-2-yl)methyl]-N,4-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 378957
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(C(=O)N(Cc2nc(cc(c2)C)C)C)c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C20H28N6O/c1-14-10-15(2)22-17(11-14)13-25(5)19(27)18-12-21-20(23-16(18)3)26-8-6-24(4)7-9-26/h10-12H,6-9,13H2,1-5H3
• InChIKey: DVFSPNGVVPIXAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,4-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,4-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,4-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.68008095
• LogD (pH = 7.4): 1.1394427
• Log P: 1.3461117
• 摩尔折射率: 108.1765 cm^3
• 极化性: 40.190197 Å^3
• 极化表面积: 65.46 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: 1.38
• LOG S: -1.76
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4