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

• ChemBase编号: 718403
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(nc(c(C(=O)NCc2nc([nH]c(=O)c2)C)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C17H23N7O2/c1-11-14(10-19-17(20-11)24-6-4-23(3)5-7-24)16(26)18-9-13-8-15(25)22-12(2)21-13/h8,10H,4-7,9H2,1-3H3,(H,18,26)(H,21,22,25)
• InChIKey: FHDZXTJYDARYNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.282663
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.6165836
• LogD (pH = 7.4): -1.1510262
• Log P: -0.9459727
• 摩尔折射率: 100.1648 cm^3
• 极化性: 36.354164 Å^3
• 极化表面积: 102.82 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: 6
• 质子供体: 2
• Log P: -1.36
• LOG S: -1.96
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 4