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

• ChemBase编号: 358149
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCCc2c(onc2C)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C17H19N5O3S/c1-9-12(10(2)25-22-9)5-4-6-18-16(23)13-7-19-15(21-17(13)24)14-8-26-11(3)20-14/h7-8H,4-6H2,1-3H3,(H,18,23)(H,19,21,24)
• InChIKey: QVKSQELWBJUHCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.594435
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8283203
• LogD (pH = 7.4): 2.8281078
• Log P: 2.828378
• 摩尔折射率: 108.8318 cm^3
• 极化性: 36.541832 Å^3
• 极化表面积: 114.03 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: 1.59
• LOG S: -3.28
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 6