N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)pyrimidine-4-carboxamide

• ChemBase编号: 639031
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(NCC1CN(Cc2ncc(cc2)CC)CCC1)c1ncncc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC(C1)CNC(=O)c1ccncn1
• InChI: InChI=1S/C19H25N5O/c1-2-15-5-6-17(21-10-15)13-24-9-3-4-16(12-24)11-22-19(25)18-7-8-20-14-23-18/h5-8,10,14,16H,2-4,9,11-13H2,1H3,(H,22,25)
• InChIKey: BOLOSCOQARGXET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)pyrimidine-4-carboxamide
• IUPAC传统名: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)pyrimidine-4-carboxamide
• 别名: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.868618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35730726
• LogD (pH = 7.4): 1.2579093
• Log P: 1.5851284
• 摩尔折射率: 98.0714 cm^3
• 极化性: 37.365883 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: 1.2
• LOG S: -1.4
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6