N-cyclopropyl-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperazine-2-carboxamide

• ChemBase编号: 355958
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: N1(C(=O)c2c(nc(nc2)C(C)C)C)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc(nc1C)C(C)C)NC1CC1
• InChI: InChI=1S/C17H25N5O2/c1-10(2)15-19-8-13(11(3)20-15)17(24)22-7-6-18-9-14(22)16(23)21-12-4-5-12/h8,10,12,14,18H,4-7,9H2,1-3H3,(H,21,23)
• InChIKey: GXVYQLVLHBVHGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.585899
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3866037
• LogD (pH = 7.4): 0.021279514
• Log P: 0.18766363
• 摩尔折射率: 90.5268 cm^3
• 极化性: 34.628075 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: -1.22
• LOG S: -1.89
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4