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

• ChemBase编号: 512109
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(nc2c(C(NCc3c(n(nc3)C)C)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NCc1cnn(c1C)C)(C)C
• InChI: InChI=1S/C21H32N6O/c1-14-15(12-24-26(14)4)11-22-18-9-21(2,3)10-19-17(18)13-23-20(25-19)27-7-5-16(28)6-8-27/h12-13,16,18,22,28H,5-11H2,1-4H3
• InChIKey: CPAWDCBBJKXQAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177564
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.198729
• LogD (pH = 7.4): 0.50752354
• Log P: 1.5146433
• 摩尔折射率: 123.5166 cm^3
• 极化性: 42.307602 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.57
• LOG S: -4.95
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4