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

• ChemBase编号: 348510
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(nc2c(C(Nc3nc(nc(c3)CC)C)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: CCc1cc(nc(n1)C)NC1CC(C)(C)Cc2c1cnc(n2)N1CCC(CC1)O
• InChI: InChI=1S/C22H32N6O/c1-5-15-10-20(25-14(2)24-15)26-18-11-22(3,4)12-19-17(18)13-23-21(27-19)28-8-6-16(29)7-9-28/h10,13,16,18,29H,5-9,11-12H2,1-4H3,(H,24,25,26)
• InChIKey: FOQZCWXQKWZBCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-ol
• IUPAC传统名: 1-{5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl}piperidin-4-ol
• 别名: 1-{5-[(6-ethyl-2-methylpyrimidin-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: 15.177195
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6505934
• LogD (pH = 7.4): 2.9236226
• Log P: 3.0422773
• 摩尔折射率: 117.2299 cm^3
• 极化性: 43.32872 Å^3
• 极化表面积: 87.06 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: 5
• 质子供体: 2
• Log P: 3.97
• LOG S: -5.48
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 4