4-hydroxy-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 776265
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H21N7O2/c27-18(15-10-22-17(24-19(15)28)11-26-13-20-12-23-26)21-7-9-25-8-3-5-14-4-1-2-6-16(14)25/h1-2,4,6,10,12-13H,3,5,7-9,11H2,(H,21,27)(H,22,24,28)
• InChIKey: UQRCGIYMHGKOMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-4-hydroxy-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.779447
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.2381885
• LogD (pH = 7.4): 2.2844255
• Log P: 2.2852316
• 摩尔折射率: 117.6208 cm^3
• 极化性: 38.452553 Å^3
• 极化表面积: 109.06 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: 0.96
• LOG S: -2.79
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 6