4-methoxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide

• ChemBase编号: 840472
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(CNC(=O)c2ccc(cc2)OC)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C22H24N4O2/c1-26(15-12-19-7-3-4-13-23-19)21-18(6-5-14-24-21)16-25-22(27)17-8-10-20(28-2)11-9-17/h3-11,13-14H,12,15-16H2,1-2H3,(H,25,27)
• InChIKey: VMBRBLZECVFZRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide
• IUPAC传统名: 4-methoxy-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide
• 别名: 4-methoxy-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.998649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9596273
• LogD (pH = 7.4): 2.894071
• Log P: 2.9244783
• 摩尔折射率: 110.327 cm^3
• 极化性: 41.492466 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.13
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8