4-methyl-6-[4-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 322845
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C21H26N6O/c1-12-9-13(2)18-16(10-12)15(4)19(25-18)20(28)27-7-5-26(6-8-27)17-11-14(3)23-21(22)24-17/h9-11,25H,5-8H2,1-4H3,(H2,22,23,24)
• InChIKey: ZAZHUFUDTYOTRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[4-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[4-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-1-piperazinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.053182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.382668
• LogD (pH = 7.4): 2.5301063
• Log P: 3.2206826
• 摩尔折射率: 113.7817 cm^3
• 极化性: 42.141647 Å^3
• 极化表面积: 91.14 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: 1.4
• LOG S: -3.15
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 2