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

• ChemBase编号: 833108
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(nc2c(C(NCc3cn(nc3)CC)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: CCn1ncc(c1)CNC1CC(C)(C)Cc2c1cnc(n2)N1CCC(CC1)O
• InChI: InChI=1S/C21H32N6O/c1-4-27-14-15(12-24-27)11-22-18-9-21(2,3)10-19-17(18)13-23-20(25-19)26-7-5-16(28)6-8-26/h12-14,16,18,22,28H,4-11H2,1-3H3
• InChIKey: DYQXYNGVDFCBES-UHFFFAOYSA-N

名称和登记号

名称

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

• 极化性: 42.385727 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.177564
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.98786503
• LogD (pH = 7.4): 0.73090994
• Log P: 1.67189
• 摩尔折射率: 123.1155 cm^3

Provided by Chembridge

• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 0.88
• LOG S: -4.81