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

• ChemBase编号: 536054
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: c1(nc2c(C(Nc3nc(cc(n3)C)NC)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: CNc1nc(nc(c1)C)NC1CC(C)(C)Cc2c1cnc(n2)N1CCC(CC1)O
• InChI: InChI=1S/C21H31N7O/c1-13-9-18(22-4)27-19(24-13)25-16-10-21(2,3)11-17-15(16)12-23-20(26-17)28-7-5-14(29)6-8-28/h9,12,14,16,29H,5-8,10-11H2,1-4H3,(H2,22,24,25,27)
• InChIKey: HKDWMZZVIVGEQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.24418
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.06326431
• LogD (pH = 7.4): 1.1452615
• Log P: 1.7555327
• 摩尔折射率: 118.1184 cm^3
• 极化性: 42.712406 Å^3
• 极化表面积: 99.09 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: 3
• Log P: 2.29
• LOG S: -4.05
• 极化表面积: 99.09 Å^2
• 可自由旋转的化学键: 4