N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 363432
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCCn1c(C2CC2)ccn1)C
• Canonical SMILES: O=c1cc(C(=O)NCCCn2nccc2C2CC2)n(c(=O)n1C)C
• InChI: InChI=1S/C16H21N5O3/c1-19-13(10-14(22)20(2)16(19)24)15(23)17-7-3-9-21-12(6-8-18-21)11-4-5-11/h6,8,10-11H,3-5,7,9H2,1-2H3,(H,17,23)
• InChIKey: UOHTUEKLRSUVJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.991691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45099542
• LogD (pH = 7.4): -0.45071125
• Log P: -0.4507076
• 摩尔折射率: 99.9878 cm^3
• 极化性: 33.00387 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.25
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 6