N4,6-dimethyl-N4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 755712
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(nc(nc(c1CC=C)C)N)N(CCn1c(ncc1)C)C
• Canonical SMILES: C=CCc1c(C)nc(nc1N(CCn1ccnc1C)C)N
• InChI: InChI=1S/C15H22N6/c1-5-6-13-11(2)18-15(16)19-14(13)20(4)9-10-21-8-7-17-12(21)3/h5,7-8H,1,6,9-10H2,2-4H3,(H2,16,18,19)
• InChIKey: SJZMRJYKLGPEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,6-dimethyl-N4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4,6-dimethyl-N4-[2-(2-methylimidazol-1-yl)ethyl]-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• 别名: 5-allyl-N~4~,6-dimethyl-N~4~-[2-(2-methyl-1H-imidazol-1-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.988651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9526123
• LogD (pH = 7.4): 1.0399646
• Log P: 1.8620294
• 摩尔折射率: 87.3708 cm^3
• 极化性: 31.474358 Å^3
• 极化表面积: 72.86 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: 1
• Log P: 1.82
• LOG S: -3.69
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 6