N,6-dimethyl-2-oxo-N-(propan-2-yl)-4-[2-(propylamino)pyrimidin-5-yl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 592350
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: C1(=C(NC(=O)NC1c1cnc(nc1)NCCC)C)C(=O)N(C(C)C)C
• Canonical SMILES: CCCNc1ncc(cn1)C1NC(=O)NC(=C1C(=O)N(C(C)C)C)C
• InChI: InChI=1S/C17H26N6O2/c1-6-7-18-16-19-8-12(9-20-16)14-13(11(4)21-17(25)22-14)15(24)23(5)10(2)3/h8-10,14H,6-7H2,1-5H3,(H,18,19,20)(H2,21,22,25)
• InChIKey: HVFCVFWDJLRPAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-oxo-N-(propan-2-yl)-4-[2-(propylamino)pyrimidin-5-yl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-isopropyl-N,4-dimethyl-2-oxo-6-[2-(propylamino)pyrimidin-5-yl]-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-isopropyl-N,6-dimethyl-2-oxo-2'-(propylamino)-1,2,3,4-tetrahydro-4,5'-bipyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.653662
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.024159811
• LogD (pH = 7.4): 0.025425313
• Log P: 0.025443647
• 摩尔折射率: 98.7759 cm^3
• 极化性: 36.22879 Å^3
• 极化表面积: 99.25 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: 4
• 质子供体: 3
• Log P: 2.34
• LOG S: -3.72
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 6