[1-(5-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol

• ChemBase编号: 548630
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(nc2c(cn1)C(NCc1c(nn(c1)CC)C)CCC2)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NCc1cn(nc1C)CC
• InChI: InChI=1S/C21H32N6O/c1-3-27-13-17(15(2)25-27)11-22-19-5-4-6-20-18(19)12-23-21(24-20)26-9-7-16(14-28)8-10-26/h12-13,16,19,22,28H,3-11,14H2,1-2H3
• InChIKey: ZXURGVPSVOMBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(5-{[(1-ethyl-3-methylpyrazol-4-yl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• 别名: [1-(5-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-5,6,7,8-tetrahydro-2-quinazolinyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.467147
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9395057
• LogD (pH = 7.4): 0.78670883
• Log P: 1.6767946
• 摩尔折射率: 123.5013 cm^3
• 极化性: 42.30619 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.68
• LOG S: -4.82
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 5