N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-6-methyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 455246
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)NCCc1sc(c(n1)C)C)C
• InChI: InChI=1S/C18H21N5O2S/c1-10-12(3)26-14(21-10)6-8-20-17(24)15-11(2)22-18(25)23-16(15)13-5-4-7-19-9-13/h4-5,7,9,16H,6,8H2,1-3H3,(H,20,24)(H2,22,23,25)
• InChIKey: SBQOBZCMGXGLKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-6-methyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-4-methyl-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-6-methyl-2-oxo-4-pyridin-3-yl-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.475413
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.108938575
• LogD (pH = 7.4): 0.1731045
• Log P: 0.17400411
• 摩尔折射率: 99.9734 cm^3
• 极化性: 37.67654 Å^3
• 极化表面积: 96.01 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: 1.67
• LOG S: -2.03
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 5