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

• ChemBase编号: 543348
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(NCC1CN(Cc2nc(ncc2)CC)CCC1)c1ncccc1
• Canonical SMILES: CCc1nccc(n1)CN1CCCC(C1)CNC(=O)c1ccccn1
• InChI: InChI=1S/C19H25N5O/c1-2-18-21-10-8-16(23-18)14-24-11-5-6-15(13-24)12-22-19(25)17-7-3-4-9-20-17/h3-4,7-10,15H,2,5-6,11-14H2,1H3,(H,22,25)
• InChIKey: AGWJOVWEVHNLOM-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-2-carboxamide
• IUPAC传统名: N-({1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)pyridine-2-carboxamide
• 别名: N-({1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}methyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.580084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1398227
• LogD (pH = 7.4): 1.5809193
• Log P: 1.7630148
• 摩尔折射率: 97.6805 cm^3
• 极化性: 37.364857 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: 0.3
• LOG S: -3.24
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6