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

• ChemBase编号: 784901
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nc2c(C(Nc3nc(ncc3)C)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2Nc1ccnc(n1)C)(C)C
• InChI: InChI=1S/C20H28N6O/c1-13-21-7-4-18(23-13)24-16-10-20(2,3)11-17-15(16)12-22-19(25-17)26-8-5-14(27)6-9-26/h4,7,12,14,16,27H,5-6,8-11H2,1-3H3,(H,21,23,24)
• InChIKey: YWMBXOUNCDSVKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.176996
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2855821
• LogD (pH = 7.4): 2.1537888
• Log P: 2.1925797
• 摩尔折射率: 108.0115 cm^3
• 极化性: 39.728138 Å^3
• 极化表面积: 87.06 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: 2
• Log P: 2.98
• LOG S: -4.43
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 3