1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-N-cyclopropylpiperazine-2-carboxamide

• ChemBase编号: 592983
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)Cc1c(nc(nc1C)N)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)Cc1c(C)nc(nc1C)N)NC1CC1
• InChI: InChI=1S/C16H24N6O2/c1-9-12(10(2)20-16(17)19-9)7-14(23)22-6-5-18-8-13(22)15(24)21-11-3-4-11/h11,13,18H,3-8H2,1-2H3,(H,21,24)(H2,17,19,20)
• InChIKey: JLVFBEIMMAKHJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-N-cyclopropylpiperazine-2-carboxamide
• IUPAC传统名: 1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-N-cyclopropylpiperazine-2-carboxamide
• 别名: 1-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-N-cyclopropyl-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.867497
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.26716
• LogD (pH = 7.4): -1.6925155
• Log P: -1.523197
• 摩尔折射率: 89.9903 cm^3
• 极化性: 34.153202 Å^3
• 极化表面积: 113.24 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: 3
• Log P: -0.85
• LOG S: -2.21
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4