N4-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 349640
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(nc(nc2c1CCCC2)N)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)Nc1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C15H22N6/c1-3-11(13-8-9-17-21(13)2)18-14-10-6-4-5-7-12(10)19-15(16)20-14/h8-9,11H,3-7H2,1-2H3,(H3,16,18,19,20)
• InChIKey: SGHZJUFTDNFXFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-[1-(2-methylpyrazol-3-yl)propyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.51869
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5993188
• LogD (pH = 7.4): 1.9132068
• Log P: 2.304433
• 摩尔折射率: 97.2707 cm^3
• 极化性: 30.983995 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.34
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4