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

• ChemBase编号: 376972
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nc2c(C(NCc3cn(nc3)C)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NCc1cnn(c1)C)(C)C
• InChI: InChI=1S/C20H30N6O/c1-20(2)8-17(21-10-14-11-23-25(3)13-14)16-12-22-19(24-18(16)9-20)26-6-4-15(27)5-7-26/h11-13,15,17,21,27H,4-10H2,1-3H3
• InChIKey: LBGNQJPNMUKYHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7,7-dimethyl-5-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(7,7-dimethyl-5-{[(1-methylpyrazol-4-yl)methyl]amino}-6,8-dihydro-5H-quinazolin-2-yl)piperidin-4-ol
• 别名: 1-(7,7-dimethyl-5-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-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): -1.3461367
• LogD (pH = 7.4): 0.3723519
• Log P: 1.3150821
• 摩尔折射率: 118.3669 cm^3
• 极化性: 40.54588 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: 0.35
• LOG S: -4.45
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4