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

• ChemBase编号: 675627
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nc2c(C(Nc3ncnc(c3)C)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2Nc1ncnc(c1)C)(C)C
• InChI: InChI=1S/C20H28N6O/c1-13-8-18(23-12-22-13)24-16-9-20(2,3)10-17-15(16)11-21-19(25-17)26-6-4-14(27)5-7-26/h8,11-12,14,16,27H,4-7,9-10H2,1-3H3,(H,22,23,24)
• InChIKey: DDQIRPLDKUOWEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.176837
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9804459
• LogD (pH = 7.4): 1.586386
• Log P: 1.6039686
• 摩尔折射率: 107.9786 cm^3
• 极化性: 39.726746 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: 3.16
• LOG S: -4.58
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 3