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

• ChemBase编号: 862118
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: c1(nc2c(C(Nc3cc(C4CC4)ncn3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2Nc1ncnc(c1)C1CC1)(C)C
• InChI: InChI=1S/C22H30N6O/c1-22(2)10-18(26-20-9-17(14-3-4-14)24-13-25-20)16-12-23-21(27-19(16)11-22)28-7-5-15(29)6-8-28/h9,12-15,18,29H,3-8,10-11H2,1-2H3,(H,24,25,26)
• InChIKey: AFECAEFUGCAARN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(6-cyclopropylpyrimidin-4-yl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-ol
• IUPAC传统名: 1-{5-[(6-cyclopropylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl}piperidin-4-ol
• 别名: 1-{5-[(6-cyclopropylpyrimidin-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: 15.176694
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.0309415
• LogD (pH = 7.4): 2.376952
• Log P: 2.3837647
• 摩尔折射率: 115.3778 cm^3
• 极化性: 42.67885 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: 3.75
• LOG S: -5.28
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 4