2-[methyl(pyridin-3-ylmethyl)amino]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 651440
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1(c2ncccn2)CC(CNC(=O)CN(Cc2cnccc2)C)CCC1
• Canonical SMILES: CN(Cc1cccnc1)CC(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H26N6O/c1-24(13-16-5-2-7-20-11-16)15-18(26)23-12-17-6-3-10-25(14-17)19-21-8-4-9-22-19/h2,4-5,7-9,11,17H,3,6,10,12-15H2,1H3,(H,23,26)
• InChIKey: CHUDHWDBAMMGNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• 别名: N~2~-methyl-N~2~-(pyridin-3-ylmethyl)-N~1~-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]glycinamide

理论计算性质

JChem

• Acid pKa: 15.08571
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44294485
• LogD (pH = 7.4): 0.69098395
• Log P: 0.7670464
• 摩尔折射率: 102.5264 cm^3
• 极化性: 38.79341 Å^3
• 极化表面积: 74.25 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: 1.24
• LOG S: -1.54
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 7