2-(2-aminoethyl)-N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}quinazolin-4-amine

• ChemBase编号: 374498
• 分子式: C21H33N5
• 平均质量: 355.52022
• 单一同位素质量: 355.27359608
• SMILES: c1(nc(nc2c1cccc2)CCN)N(CC1CCN(CC(C)C)CC1)C
• Canonical SMILES: NCCc1nc(N(CC2CCN(CC2)CC(C)C)C)c2c(n1)cccc2
• InChI: InChI=1S/C21H33N5/c1-16(2)14-26-12-9-17(10-13-26)15-25(3)21-18-6-4-5-7-19(18)23-20(24-21)8-11-22/h4-7,16-17H,8-15,22H2,1-3H3
• InChIKey: SUNUVABDEHEZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}quinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}quinazolin-4-amine
• 别名: 2-(2-aminoethyl)-N-[(1-isobutylpiperidin-4-yl)methyl]-N-methylquinazolin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.992969
• LogD (pH = 7.4): -0.8291171
• Log P: 3.7391136
• 摩尔折射率: 110.2394 cm^3
• 极化性: 43.434612 Å^3
• 极化表面积: 58.28 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.69
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 7