N-cyclopropyl-4-(6-methyl-2-propylpyrimidin-4-yl)piperazine-2-carboxamide

• ChemBase编号: 854838
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(nc(nc(c1)C)CCC)N1CC(C(=O)NC2CC2)NCC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCNC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C16H25N5O/c1-3-4-14-18-11(2)9-15(20-14)21-8-7-17-13(10-21)16(22)19-12-5-6-12/h9,12-13,17H,3-8,10H2,1-2H3,(H,19,22)
• InChIKey: WYPJPHZAIROWHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(6-methyl-2-propylpyrimidin-4-yl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-(6-methyl-2-propylpyrimidin-4-yl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-(6-methyl-2-propyl-4-pyrimidinyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.973343
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3413509
• LogD (pH = 7.4): 1.3045608
• Log P: 1.6511742
• 摩尔折射率: 86.4236 cm^3
• 极化性: 32.901337 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