N-{1-[1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase编号: 342429
• 分子式: C17H20N6O4
• 平均质量: 372.3785
• 单一同位素质量: 372.15460315
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC(n2c(NC(=O)C3CC3)ccn2)CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H20N6O4/c24-14(10-1-2-10)20-13-3-6-19-23(13)11-4-7-22(8-5-11)16(26)12-9-18-17(27)21-15(12)25/h3,6,9-11H,1-2,4-5,7-8H2,(H,20,24)(H2,18,21,25,27)
• InChIKey: CBSPGGUHBIVWMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC传统名: N-{2-[1-(2,4-dioxo-1,3-dihydropyrimidine-5-carbonyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• 别名: N-(1-{1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.973777
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2833167
• LogD (pH = 7.4): -1.2944032
• Log P: -1.2830982
• 摩尔折射率: 105.5991 cm^3
• 极化性: 35.480473 Å^3
• 极化表面积: 125.43 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: -1.26
• LOG S: -2.15
• 极化表面积: 132.95 Å^2
• 可自由旋转的化学键: 4