1,3-dimethyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 405548
• 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)NCCCNc1ncc(cc1)C)C
• Canonical SMILES: Cc1ccc(nc1)NCCCNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H21N5O3/c1-11-5-6-13(19-10-11)17-7-4-8-18-15(23)12-9-14(22)21(3)16(24)20(12)2/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,19)(H,18,23)
• InChIKey: KUYYKVHFCGWTPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2,6-dioxopyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.065357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3581876
• LogD (pH = 7.4): -0.28592587
• Log P: -0.13891369
• 摩尔折射率: 92.1329 cm^3
• 极化性: 33.464806 Å^3
• 极化表面积: 94.64 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: 2
• Log P: 0.86
• LOG S: -2.35
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 6