4-[4-(5-methoxy-1-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 422814
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CCN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H24N6O2/c1-13-10-18(23-20(21)22-13)25-6-8-26(9-7-25)19(27)17-12-14-11-15(28-3)4-5-16(14)24(17)2/h4-5,10-12H,6-9H2,1-3H3,(H2,21,22,23)
• InChIKey: ORGGBGHOEDWKGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-methoxy-1-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(5-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 4-{4-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-1-piperazinyl}-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.018988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09159129
• LogD (pH = 7.4): 1.0558469
• Log P: 1.7464234
• 摩尔折射率: 110.018 cm^3
• 极化性: 41.12899 Å^3
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.57
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 3