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

• ChemBase编号: 840709
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nc2c(C(Nc3ncnc(c3)N)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2Nc1ncnc(c1)N)(C)C
• InChI: InChI=1S/C19H27N7O/c1-19(2)8-14(24-17-7-16(20)22-11-23-17)13-10-21-18(25-15(13)9-19)26-5-3-12(27)4-6-26/h7,10-12,14,27H,3-6,8-9H2,1-2H3,(H3,20,22,23,24)
• InChIKey: OBOBGJRSYWPVOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(6-aminopyrimidin-4-yl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-ol
• IUPAC传统名: 1-{5-[(6-aminopyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl}piperidin-4-ol
• 别名: 1-{5-[(6-aminopyrimidin-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: 15.176881
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.35366157
• LogD (pH = 7.4): 0.9886177
• Log P: 1.23813
• 摩尔折射率: 108.401 cm^3
• 极化性: 39.11063 Å^3
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.68
• LOG S: -3.33
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 3