N-cyclopropyl-1-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperazine-2-carboxamide

• ChemBase编号: 650315
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C(C(=O)NC2CC2)CNCC1)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)Cc1c[nH]c(=O)n(c1=O)C)NC1CC1
• InChI: InChI=1S/C15H21N5O4/c1-19-14(23)9(7-17-15(19)24)6-12(21)20-5-4-16-8-11(20)13(22)18-10-2-3-10/h7,10-11,16H,2-6,8H2,1H3,(H,17,24)(H,18,22)
• InChIKey: ANEYZVDPJKYSJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.558017
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.0078278
• LogD (pH = 7.4): -2.6019866
• Log P: -2.4350188
• 摩尔折射率: 83.6205 cm^3
• 极化性: 32.42724 Å^3
• 极化表面积: 110.85 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: -0.96
• LOG S: -2.14
• 极化表面积: 116.3 Å^2
• 可自由旋转的化学键: 4