N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 343559
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)c1cnc(nc1)N1CCCC1)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cnc(nc1)N1CCCC1)C
• InChI: InChI=1S/C17H25N7O2/c1-13(15-22-20-12-24(15)8-5-9-26-2)21-16(25)14-10-18-17(19-11-14)23-6-3-4-7-23/h10-13H,3-9H2,1-2H3,(H,21,25)
• InChIKey: DOBWDTXRBCOYPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6311
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.15934645
• LogD (pH = 7.4): -0.15918076
• Log P: -0.1591784
• 摩尔折射率: 101.0231 cm^3
• 极化性: 36.408882 Å^3
• 极化表面积: 98.06 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: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.32
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 8