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

• ChemBase编号: 597975
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCCN2C(=O)CCC2)cn1)O
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C16H19N5O3S/c1-10-19-12(9-25-10)14-18-8-11(16(24)20-14)15(23)17-5-3-7-21-6-2-4-13(21)22/h8-9H,2-7H2,1H3,(H,17,23)(H,18,20,24)
• InChIKey: VNVYGYDSOAOSGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.594397
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1555849
• LogD (pH = 7.4): 1.1553191
• Log P: 1.1555884
• 摩尔折射率: 103.731 cm^3
• 极化性: 35.29166 Å^3
• 极化表面积: 108.31 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: 6
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.22
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 6