1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one

• ChemBase编号: 639524
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1CCN(c2nc(cc(n2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cc(n1)C)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C22H27N5O/c1-16-14-17(2)24-22(23-16)26-12-10-25(11-13-26)21(28)8-9-27-18(3)15-19-6-4-5-7-20(19)27/h4-7,14-15H,8-13H2,1-3H3
• InChIKey: IDLFFMKLVSSYMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-(2-methylindol-1-yl)propan-1-one
• 别名: 1-{3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl}-2-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4954321
• LogD (pH = 7.4): 2.6053042
• Log P: 2.6069067
• 摩尔折射率: 111.9324 cm^3
• 极化性: 43.142643 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.42
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4