2-(2-aminoethyl)-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]quinazolin-4-amine

• ChemBase编号: 728575
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c1(c(n(nc1C)CCC)C)CNc1nc(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc(NCc2c(C)nn(c2C)CCC)c2c(n1)cccc2
• InChI: InChI=1S/C19H26N6/c1-4-11-25-14(3)16(13(2)24-25)12-21-19-15-7-5-6-8-17(15)22-18(23-19)9-10-20/h5-8H,4,9-12,20H2,1-3H3,(H,21,22,23)
• InChIKey: RHKDWCDRTAGUJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]quinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]quinazolin-4-amine
• 别名: 2-(2-aminoethyl)-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 18.61609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.47538805
• LogD (pH = 7.4): 0.6758027
• Log P: 2.6757944
• 摩尔折射率: 114.5211 cm^3
• 极化性: 39.545197 Å^3
• 极化表面积: 81.65 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: 2
• Log P: 2.23
• LOG S: -2.57
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7