2-tert-butyl-4-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 491986
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(c(C(=O)NCCc2nc3c(c(n2)C)CCCC3)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H27N5O2/c1-12-13-7-5-6-8-15(13)24-16(23-12)9-10-21-17(26)14-11-22-19(20(2,3)4)25-18(14)27/h11H,5-10H2,1-4H3,(H,21,26)(H,22,25,27)
• InChIKey: QYWNGRBAQQAVTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.8890705
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.3016176
• LogD (pH = 7.4): 4.301822
• Log P: 4.3019633
• 摩尔折射率: 104.4555 cm^3
• 极化性: 39.025967 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.31
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5