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

• ChemBase编号: 589730
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nc2c(cn1)C(NCc1cn(nc1)CC)CCC2)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NCc1cnn(c1)CC
• InChI: InChI=1S/C20H30N6O/c1-2-26-13-16(11-23-26)10-21-18-4-3-5-19-17(18)12-22-20(24-19)25-8-6-15(14-27)7-9-25/h11-13,15,18,21,27H,2-10,14H2,1H3
• InChIKey: VDVWJKBNDICZME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(5-{[(1-ethylpyrazol-4-yl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• 别名: [1-(5-{[(1-ethyl-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): -1.0352863
• LogD (pH = 7.4): 0.69494563
• Log P: 1.5454245
• 摩尔折射率: 118.9098 cm^3
• 极化性: 40.54591 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: 0.46
• LOG S: -4.38
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 5