4-hydroxy-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 765822
• 分子式: C16H21N7O4
• 平均质量: 375.38244
• 单一同位素质量: 375.16550219
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C16H21N7O4/c1-27-3-2-22-7-11(4-14(22)24)5-19-15(25)12-6-18-13(21-16(12)26)8-23-10-17-9-20-23/h6,9-11H,2-5,7-8H2,1H3,(H,19,25)(H,18,21,26)
• InChIKey: ISYOMAPDEXLRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.780517
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.0767283
• LogD (pH = 7.4): -1.076691
• Log P: -1.0765127
• 摩尔折射率: 107.4309 cm^3
• 极化性: 35.37121 Å^3
• 极化表面积: 135.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -2.11
• LOG S: -1.45
• 极化表面积: 135.36 Å^2
• 可自由旋转的化学键: 8