N,2-dimethyl-3-[(pyridin-3-ylmethyl)amino]-N-[1-(pyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 618991
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(N(C(c1ncncc1)C)C)c1c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: CC(N(C(=O)c1cccc(c1C)NCc1cccnc1)C)c1ccncn1
• InChI: InChI=1S/C21H23N5O/c1-15-18(21(27)26(3)16(2)20-9-11-23-14-25-20)7-4-8-19(15)24-13-17-6-5-10-22-12-17/h4-12,14,16,24H,13H2,1-3H3
• InChIKey: DJFPPIPLRXYKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-3-[(pyridin-3-ylmethyl)amino]-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• IUPAC传统名: N,2-dimethyl-3-[(pyridin-3-ylmethyl)amino]-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• 别名: N,2-dimethyl-3-[(pyridin-3-ylmethyl)amino]-N-(1-pyrimidin-4-ylethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1411521
• LogD (pH = 7.4): 2.214399
• Log P: 2.2154374
• 摩尔折射率: 107.8691 cm^3
• 极化性: 39.924152 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.52
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6