N-[cyclopropyl(pyridin-2-yl)methyl]-N,2-dimethyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 829483
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: C(=O)(N(C(C1CC1)c1ncccc1)C)c1c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)N(C(c1ccccn1)C1CC1)C
• InChI: InChI=1S/C24H26N4O/c1-17-20(8-5-10-21(17)27-16-18-7-6-13-25-15-18)24(29)28(2)23(19-11-12-19)22-9-3-4-14-26-22/h3-10,13-15,19,23,27H,11-12,16H2,1-2H3
• InChIKey: ZWWSIANKEYCQGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.256755
• LogD (pH = 7.4): 3.343827
• Log P: 3.3450446
• 摩尔折射率: 116.2413 cm^3
• 极化性: 43.777588 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.55
• LOG S: -2.9
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7