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

• ChemBase编号: 700783
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)NCC2CN(CC2)C)c(c(NCc2ncccc2)ccc1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1cccc(c1C)NCc1ccccn1
• InChI: InChI=1S/C20H26N4O/c1-15-18(20(25)23-12-16-9-11-24(2)14-16)7-5-8-19(15)22-13-17-6-3-4-10-21-17/h3-8,10,16,22H,9,11-14H2,1-2H3,(H,23,25)
• InChIKey: GULMKTKENMHLNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4420595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5324838
• LogD (pH = 7.4): 0.054708544
• Log P: 1.7064292
• 摩尔折射率: 102.7709 cm^3
• 极化性: 38.45011 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -1.67
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6