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

• ChemBase编号: 762974
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(nc2c(cn1)C(NCc1cnc(nc1)CCC)CCC2)N1CCC(CC1)CO
• Canonical SMILES: CCCc1ncc(cn1)CNC1CCCc2c1cnc(n2)N1CCC(CC1)CO
• InChI: InChI=1S/C22H32N6O/c1-2-4-21-24-12-17(13-25-21)11-23-19-5-3-6-20-18(19)14-26-22(27-20)28-9-7-16(15-29)8-10-28/h12-14,16,19,23,29H,2-11,15H2,1H3
• InChIKey: AUDGYNFYSPTGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-{[(2-propylpyrimidin-5-yl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(5-{[(2-propylpyrimidin-5-yl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• 别名: [1-(5-{[(2-propyl-5-pyrimidinyl)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: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.13685457
• LogD (pH = 7.4): 1.6167827
• Log P: 2.3619962
• 摩尔折射率: 115.7744 cm^3
• 极化性: 43.791374 Å^3
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.92
• LOG S: -4.82
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 5