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

• ChemBase编号: 605159
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: n1n(c(c(c1C)C)C)CCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCCCn1nc(c(c1C)C)C
• InChI: InChI=1S/C14H19N5O3/c1-8-9(2)18-19(10(8)3)6-4-5-15-13(21)11-7-12(20)17-14(22)16-11/h7H,4-6H2,1-3H3,(H,15,21)(H2,16,17,20,22)
• InChIKey: LZZRPAJOQBNTSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dioxo-N-[3-(trimethyl-1H-pyrazol-1-yl)propyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dioxo-N-[3-(trimethylpyrazol-1-yl)propyl]-1,3-dihydropyrimidine-4-carboxamide
• 别名: 2,6-dioxo-N-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.818863
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6799647
• LogD (pH = 7.4): -0.6931305
• Log P: -0.6770375
• 摩尔折射率: 92.6337 cm^3
• 极化性: 29.910917 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.03
• LOG S: -2.71
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 5