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

• ChemBase编号: 354093
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(nc2c(C(Nc3c(C(C)C)cncn3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2Nc1ncncc1C(C)C)(C)C
• InChI: InChI=1S/C22H32N6O/c1-14(2)16-11-23-13-25-20(16)26-18-9-22(3,4)10-19-17(18)12-24-21(27-19)28-7-5-15(29)6-8-28/h11-15,18,29H,5-10H2,1-4H3,(H,23,25,26)
• InChIKey: CWRFCFNILNKMLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7,7-dimethyl-5-{[5-(propan-2-yl)pyrimidin-4-yl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{5-[(5-isopropylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl}piperidin-4-ol
• 别名: 1-{5-[(5-isopropylpyrimidin-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: 15.177066
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.5693152
• LogD (pH = 7.4): 2.715385
• Log P: 2.7176075
• 摩尔折射率: 117.5779 cm^3
• 极化性: 43.405663 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: 4.04
• LOG S: -5.54
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 4