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

• ChemBase编号: 380608
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NC(c2ncccc2)COC)cn1)O
• Canonical SMILES: COCC(c1ccccn1)NC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C17H17N5O3S/c1-10-20-14(9-26-10)15-19-7-11(17(24)22-15)16(23)21-13(8-25-2)12-5-3-4-6-18-12/h3-7,9,13H,8H2,1-2H3,(H,21,23)(H,19,22,24)
• InChIKey: HCENYOPDFFGZST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5830555
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.2817714
• LogD (pH = 7.4): 2.2939286
• Log P: 2.2943685
• 摩尔折射率: 106.4023 cm^3
• 极化性: 36.794987 Å^3
• 极化表面积: 110.12 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: 7
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.38
• 极化表面积: 110.12 Å^2
• 可自由旋转的化学键: 6