N-cyclopropyl-4-(2-methyl-5-propylpyrimidin-4-yl)piperazine-2-carboxamide

• ChemBase编号: 509692
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(N2CC(C(=O)NC3CC3)NCC2)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCNC(C1)C(=O)NC1CC1)C
• InChI: InChI=1S/C16H25N5O/c1-3-4-12-9-18-11(2)19-15(12)21-8-7-17-14(10-21)16(22)20-13-5-6-13/h9,13-14,17H,3-8,10H2,1-2H3,(H,20,22)
• InChIKey: VWQUCHAPMIIYOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(2-methyl-5-propylpyrimidin-4-yl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-(2-methyl-5-propylpyrimidin-4-yl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-(2-methyl-5-propyl-4-pyrimidinyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.140329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6579055
• LogD (pH = 7.4): 1.4405601
• Log P: 1.7215226
• 摩尔折射率: 86.8474 cm^3
• 极化性: 32.90256 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 0.25
• LOG S: -2.94
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5