3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(6-methylpyridazin-3-yl)benzamide

• ChemBase编号: 710241
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(Nc1nnc(cc1)C)c1cc(CN(Cc2ccncc2)CC)ccc1
• Canonical SMILES: CCN(Cc1ccncc1)Cc1cccc(c1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C21H23N5O/c1-3-26(14-17-9-11-22-12-10-17)15-18-5-4-6-19(13-18)21(27)23-20-8-7-16(2)24-25-20/h4-13H,3,14-15H2,1-2H3,(H,23,25,27)
• InChIKey: SRITZOLDTZNDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(6-methylpyridazin-3-yl)benzamide
• IUPAC传统名: 3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(6-methylpyridazin-3-yl)benzamide
• 别名: 3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(6-methylpyridazin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.146307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08769986
• LogD (pH = 7.4): 1.8266313
• Log P: 2.3985214
• 摩尔折射率: 109.9499 cm^3
• 极化性: 40.504135 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.12
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7