N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-hydroxy-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 557911
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1c(nc(nc1)c1ncccc1)O)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1cnc(nc1O)c1ccccn1)C)C)C
• InChI: InChI=1S/C18H19N5O2S/c1-10(15-11(2)26-12(3)21-15)23(4)18(25)13-9-20-16(22-17(13)24)14-7-5-6-8-19-14/h5-10H,1-4H3,(H,20,22,24)
• InChIKey: HNSTUVCQJPHIMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.607981
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6688604
• LogD (pH = 7.4): 3.6719046
• Log P: 3.6722088
• 摩尔折射率: 110.0604 cm^3
• 极化性: 37.815582 Å^3
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.68
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 4