4-(5-methyl-1H-indol-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 743558
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(c2cc(nc(n2)N)N2CCN(CC2)C)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C18H22N6/c1-12-3-4-15-13(9-12)14(11-20-15)16-10-17(22-18(19)21-16)24-7-5-23(2)6-8-24/h3-4,9-11,20H,5-8H2,1-2H3,(H2,19,21,22)
• InChIKey: FBTRDAGTSDZHNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1H-indol-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(5-methyl-1H-indol-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-(5-methyl-1H-indol-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.926342
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3490991
• LogD (pH = 7.4): 2.6851678
• Log P: 3.0944755
• 摩尔折射率: 99.0528 cm^3
• 极化性: 38.80464 Å^3
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -2.75
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 2