1-{5-[(6-methoxypyrimidin-4-yl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-ol

• ChemBase编号: 826838
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(nc2c(C(Nc3ncnc(c3)OC)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: COc1ncnc(c1)NC1CC(C)(C)Cc2c1cnc(n2)N1CCC(CC1)O
• InChI: InChI=1S/C20H28N6O2/c1-20(2)9-15(24-17-8-18(28-3)23-12-22-17)14-11-21-19(25-16(14)10-20)26-6-4-13(27)5-7-26/h8,11-13,15,27H,4-7,9-10H2,1-3H3,(H,22,23,24)
• InChIKey: NRTDVXURQLLHQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(6-methoxypyrimidin-4-yl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-ol
• IUPAC传统名: 1-{5-[(6-methoxypyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl}piperidin-4-ol
• 别名: 1-{5-[(6-methoxypyrimidin-4-yl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.171961
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.8220918
• LogD (pH = 7.4): 1.9081804
• Log P: 1.9093847
• 摩尔折射率: 110.1638 cm^3
• 极化性: 40.500546 Å^3
• 极化表面积: 96.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.84
• 极化表面积: 96.29 Å^2
• 可自由旋转的化学键: 4