N4-{3-[(pyridin-3-yl)amino]propyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 736699
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n1c(c2c(nc1N)CCCC2)NCCCNc1cnccc1
• Canonical SMILES: Nc1nc(NCCCNc2cccnc2)c2c(n1)CCCC2
• InChI: InChI=1S/C16H22N6/c17-16-21-14-7-2-1-6-13(14)15(22-16)20-10-4-9-19-12-5-3-8-18-11-12/h3,5,8,11,19H,1-2,4,6-7,9-10H2,(H3,17,20,21,22)
• InChIKey: MBCWPSSLRZKDKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{3-[(pyridin-3-yl)amino]propyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-[3-(pyridin-3-ylamino)propyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-[3-(pyridin-3-ylamino)propyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.717848
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6338487
• LogD (pH = 7.4): 0.9669959
• Log P: 1.4097877
• 摩尔折射率: 91.9257 cm^3
• 极化性: 32.65633 Å^3
• 极化表面积: 88.75 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: 3
• 质子供体: 3
• Log P: 1.96
• LOG S: -3.13
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6