5-butyl-4-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 717864
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCN(CC1)c1ncnc(c1)CC)N
• InChI: InChI=1S/C19H29N7/c1-4-6-7-16-14(3)23-19(20)24-18(16)26-10-8-25(9-11-26)17-12-15(5-2)21-13-22-17/h12-13H,4-11H2,1-3H3,(H2,20,23,24)
• InChIKey: OOZHGMFOERRXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 5-butyl-4-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 5-butyl-4-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.719067
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6119331
• LogD (pH = 7.4): 3.331212
• Log P: 3.8216875
• 摩尔折射率: 108.2913 cm^3
• 极化性: 39.04957 Å^3
• 极化表面积: 84.06 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: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.63
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 6