1-[N-methyl4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-amido]cyclopentane-1-carboxylic acid

• ChemBase编号: 705081
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(C2(C(=O)O)CCCC2)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N(C1(CCCC1)C(=O)O)C
• InChI: InChI=1S/C16H18N4O4S/c1-9-18-11(8-25-9)12-17-7-10(13(21)19-12)14(22)20(2)16(15(23)24)5-3-4-6-16/h7-8H,3-6H2,1-2H3,(H,23,24)(H,17,19,21)
• InChIKey: MHJBKQDTWNMGEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[N-methyl4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-amido]cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-[N-methyl4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-amido]cyclopentane-1-carboxylic acid
• 别名: 1-[{[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-5-yl]carbonyl}(methyl)amino]cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0703208
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.25691438
• LogD (pH = 7.4): -0.8592078
• Log P: 2.6592436
• 摩尔折射率: 101.1143 cm^3
• 极化性: 34.632584 Å^3
• 极化表面积: 116.51 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: 7
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.18
• 极化表面积: 116.51 Å^2
• 可自由旋转的化学键: 4