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

• ChemBase编号: 333189
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCNc1cnccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCCNc2cccnc2)n(c(=O)n1C)C
• InChI: InChI=1S/C14H17N5O3/c1-18-11(8-12(20)19(2)14(18)22)13(21)17-7-6-16-10-4-3-5-15-9-10/h3-5,8-9,16H,6-7H2,1-2H3,(H,17,21)
• InChIKey: QBGDEQPYVJFNPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-{2-[(pyridin-3-yl)amino]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-[2-(pyridin-3-ylamino)ethyl]pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-[2-(3-pyridinylamino)ethyl]-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.879327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5832121
• LogD (pH = 7.4): -1.3121339
• Log P: -1.3067523
• 摩尔折射率: 81.9128 cm^3
• 极化性: 29.879328 Å^3
• 极化表面积: 94.64 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: 2
• Log P: -1.37
• LOG S: -1.55
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 5