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

• ChemBase编号: 570316
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: c1(nc2c(C(Nc3nc(ccn3)NCC)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: CCNc1ccnc(n1)NC1CC(C)(C)Cc2c1cnc(n2)N1CCC(CC1)O
• InChI: InChI=1S/C21H31N7O/c1-4-22-18-5-8-23-19(27-18)25-16-11-21(2,3)12-17-15(16)13-24-20(26-17)28-9-6-14(29)7-10-28/h5,8,13-14,16,29H,4,6-7,9-12H2,1-3H3,(H2,22,23,25,27)
• InChIKey: NYDGSHUYFAPOBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.130602
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.71118736
• LogD (pH = 7.4): 1.7923213
• Log P: 1.9809705
• 摩尔折射率: 118.2755 cm^3
• 极化性: 42.78907 Å^3
• 极化表面积: 99.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.36
• LOG S: -4.11
• 极化表面积: 99.09 Å^2
• 可自由旋转的化学键: 5