N-({1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 778987
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(Cc2nc(ncc2)CC)CC(CNC(=O)c2ccncc2)CCC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCC(C1)CNC(=O)c1ccncc1
• InChI: InChI=1S/C19H25N5O/c1-2-18-21-10-7-17(23-18)14-24-11-3-4-15(13-24)12-22-19(25)16-5-8-20-9-6-16/h5-10,15H,2-4,11-14H2,1H3,(H,22,25)
• InChIKey: QRBGDPCFQQVYLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: N-({1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)pyridine-4-carboxamide
• 别名: N-({1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.1702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28148296
• LogD (pH = 7.4): 1.182449
• Log P: 1.3759017
• 摩尔折射率: 98.0525 cm^3
• 极化性: 37.359257 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: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.09
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6