N,6-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 490768
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)C1=C(C)NC(=O)NC1c1cccnc1)C
• InChI: InChI=1S/C18H21N7O2/c1-11-14(15(24-18(27)23-11)13-5-4-6-20-9-13)16(26)25(3)10-12-7-21-17(19-2)22-8-12/h4-9,15H,10H2,1-3H3,(H,19,21,22)(H2,23,24,27)
• InChIKey: ZXEHKHONFDWLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N,4-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N,6-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-oxo-4-pyridin-3-yl-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.458073
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1860244
• LogD (pH = 7.4): -1.121375
• Log P: -1.120469
• 摩尔折射率: 102.7916 cm^3
• 极化性: 37.56357 Å^3
• 极化表面积: 112.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.57
• LOG S: -1.4
• 极化表面积: 112.14 Å^2
• 可自由旋转的化学键: 5