2-(2-aminoethyl)-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]quinazolin-4-amine

• ChemBase编号: 377505
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: n1(c(nnc1)CNc1nc(nc2c1cccc2)CCN)C1CCCCC1
• Canonical SMILES: NCCc1nc(NCc2nncn2C2CCCCC2)c2c(n1)cccc2
• InChI: InChI=1S/C19H25N7/c20-11-10-17-23-16-9-5-4-8-15(16)19(24-17)21-12-18-25-22-13-26(18)14-6-2-1-3-7-14/h4-5,8-9,13-14H,1-3,6-7,10-12,20H2,(H,21,23,24)
• InChIKey: MABZLILKRZJJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]quinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]quinazolin-4-amine
• 别名: 2-(2-aminoethyl)-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 16.737185
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1847063
• LogD (pH = 7.4): -0.036000393
• Log P: 1.9638263
• 摩尔折射率: 105.0128 cm^3
• 极化性: 39.92894 Å^3
• 极化表面积: 94.54 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: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -1.85
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6