4-hydroxy-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 838922
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCN2C(CO)CCCC2)cn1)O
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C17H23N5O3S/c1-11-20-14(10-26-11)15-19-8-13(17(25)21-15)16(24)18-5-7-22-6-3-2-4-12(22)9-23/h8,10,12,23H,2-7,9H2,1H3,(H,18,24)(H,19,21,25)
• InChIKey: CSIMSKAXOMIMJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.607826
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.47445214
• LogD (pH = 7.4): 1.2441468
• Log P: 1.7524838
• 摩尔折射率: 109.8036 cm^3
• 极化性: 38.033672 Å^3
• 极化表面积: 111.47 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: 3
• Log P: 0.74
• LOG S: -2.58
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 6