3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 412528
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C21H27N5O/c1-15-13-22-16(2)20(23-15)25-8-10-26(11-9-25)21(27)19-12-17-6-4-5-7-18(17)14-24(19)3/h4-7,13,19H,8-12,14H2,1-3H3
• InChIKey: BMJFNHIWXQARTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-2-methyl-3,4-dihydro-1H-isoquinoline
• 别名: 3-{[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]carbonyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28731114
• LogD (pH = 7.4): 1.220346
• Log P: 1.444973
• 摩尔折射率: 107.0871 cm^3
• 极化性: 40.645382 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.59
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2