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

• ChemBase编号: 543104
• 分子式: C20H26ClN5O
• 平均质量: 387.90634
• 单一同位素质量: 387.18258816
• SMILES: c1(nc2c(C(Nc3nc(Cl)ccc3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2Nc1cccc(n1)Cl)(C)C
• InChI: InChI=1S/C20H26ClN5O/c1-20(2)10-15(23-18-5-3-4-17(21)25-18)14-12-22-19(24-16(14)11-20)26-8-6-13(27)7-9-26/h3-5,12-13,15,27H,6-11H2,1-2H3,(H,23,25)
• InChIKey: MBSBLMQFPQTOLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(6-chloropyridin-2-yl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-ol
• IUPAC传统名: 1-{5-[(6-chloropyridin-2-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl}piperidin-4-ol
• 别名: 1-{5-[(6-chloropyridin-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: 15.177398
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9967983
• LogD (pH = 7.4): 3.002584
• Log P: 3.0026581
• 摩尔折射率: 110.432 cm^3
• 极化性: 40.7965 Å^3
• 极化表面积: 74.17 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: 4
• 质子供体: 2
• Log P: 4.33
• LOG S: -5.73
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 3