2-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase编号: 570857
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c(c(NCc2ncccc2)ccc1)C)C(=O)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1cccc(c1C)NCc1ccccn1
• InChI: InChI=1S/C21H28N4O/c1-16-19(21(26)23-13-11-18-8-6-14-25(18)2)9-5-10-20(16)24-15-17-7-3-4-12-22-17/h3-5,7,9-10,12,18,24H,6,8,11,13-15H2,1-2H3,(H,23,26)
• InChIKey: DAXXZUSWSMTZKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC传统名: 2-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• 别名: 2-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[(pyridin-2-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.445758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1873608
• LogD (pH = 7.4): 0.23208348
• Log P: 2.166203
• 摩尔折射率: 107.2973 cm^3
• 极化性: 40.29382 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -2.23
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7