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

• ChemBase编号: 338386
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H22N4O2/c1-13-20-12-15(18(24)21-13)17(23)19-9-5-11-22-10-4-7-14-6-2-3-8-16(14)22/h2-3,6,8,12H,4-5,7,9-11H2,1H3,(H,19,23)(H,20,21,24)
• InChIKey: HLQLFLIVCYFYSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.94817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7956367
• LogD (pH = 7.4): 3.0818696
• Log P: 3.0872204
• 摩尔折射率: 94.9098 cm^3
• 极化性: 34.73521 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.48
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5