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

• ChemBase编号: 841944
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(nc2c(C(Nc3nc(nc(c3)C)N)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2Nc1cc(C)nc(n1)N)(C)C
• InChI: InChI=1S/C20H29N7O/c1-12-8-17(26-18(21)23-12)24-15-9-20(2,3)10-16-14(15)11-22-19(25-16)27-6-4-13(28)5-7-27/h8,11,13,15,28H,4-7,9-10H2,1-3H3,(H3,21,23,24,26)
• InChIKey: BZMHVENKDCIWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2-amino-6-methylpyrimidin-4-yl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-ol
• IUPAC传统名: 1-{5-[(2-amino-6-methylpyrimidin-4-yl)amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl}piperidin-4-ol
• 别名: 1-{5-[(2-amino-6-methylpyrimidin-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: 15.171364
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.40391073
• LogD (pH = 7.4): 0.7054533
• Log P: 1.4538287
• 摩尔折射率: 112.625 cm^3
• 极化性: 40.875164 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: 3.27
• LOG S: -4.79
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 3