N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase编号: 742506
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)CN2Cc3c(CC2)cccc3)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H29N5O/c1-25-11-13-27(14-12-25)22-19(7-4-9-23-22)15-24-21(28)17-26-10-8-18-5-2-3-6-20(18)16-26/h2-7,9H,8,10-17H2,1H3,(H,24,28)
• InChIKey: YXBKUBFFMLXGSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(3,4-dihydroisoquinolin-2(1H)-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.378878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5013655
• LogD (pH = 7.4): 1.4680619
• Log P: 1.9056695
• 摩尔折射率: 113.9617 cm^3
• 极化性: 43.14476 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.5
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5