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

• ChemBase编号: 693097
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nc2c(C(Nc3nc(ncc3)N)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2Nc1ccnc(n1)N)(C)C
• InChI: InChI=1S/C19H27N7O/c1-19(2)9-14(23-16-3-6-21-17(20)25-16)13-11-22-18(24-15(13)10-19)26-7-4-12(27)5-8-26/h3,6,11-12,14,27H,4-5,7-10H2,1-2H3,(H3,20,21,23,25)
• InChIKey: BIPBJLMVESWIAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2-aminopyrimidin-4-yl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-ol
• IUPAC传统名: 1-{5-[(2-aminopyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl}piperidin-4-ol
• 别名: 1-{5-[(2-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: 15.167936
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.014663186
• LogD (pH = 7.4): 1.0507827
• Log P: 1.3224585
• 摩尔折射率: 108.0335 cm^3
• 极化性: 39.114624 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: 2.81
• LOG S: -4.29
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 3