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

• ChemBase编号: 359398
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: c1(nc2c(C(Nc3cc(ncn3)N(C)C)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2Nc1ncnc(c1)N(C)C)(C)C
• InChI: InChI=1S/C21H31N7O/c1-21(2)10-16(25-18-9-19(27(3)4)24-13-23-18)15-12-22-20(26-17(15)11-21)28-7-5-14(29)6-8-28/h9,12-14,16,29H,5-8,10-11H2,1-4H3,(H,23,24,25)
• InChIKey: JOIBWZOTTNLCNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[6-(dimethylamino)pyrimidin-4-yl]amino}-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(5-{[6-(dimethylamino)pyrimidin-4-yl]amino}-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl)piperidin-4-ol
• 别名: 1-(5-{[6-(dimethylamino)pyrimidin-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: 15.17679
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.7418083
• LogD (pH = 7.4): 2.0156484
• Log P: 2.1750998
• 摩尔折射率: 118.1292 cm^3
• 极化性: 42.78459 Å^3
• 极化表面积: 90.3 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: 4.22
• LOG S: -5.7
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 4