N-[2-(cyclohex-1-en-1-yl)ethyl]-4-hydroxy-N-propyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 746457
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C(=O)N(CCC2=CCCCC2)CCC)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1O)Cn1ncnc1)CCC1=CCCCC1
• InChI: InChI=1S/C19H26N6O2/c1-2-9-24(10-8-15-6-4-3-5-7-15)19(27)16-11-21-17(23-18(16)26)12-25-14-20-13-22-25/h6,11,13-14H,2-5,7-10,12H2,1H3,(H,21,23,26)
• InChIKey: XUDLFIDZUSNVJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-hydroxy-N-propyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-hydroxy-N-propyl-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-4-hydroxy-N-propyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.771972
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9041023
• LogD (pH = 7.4): 2.904136
• Log P: 2.9043179
• 摩尔折射率: 116.6349 cm^3
• 极化性: 38.585506 Å^3
• 极化表面积: 97.03 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: 1.7
• LOG S: -3.35
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 8