N-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}ethyl)pyrimidine-5-carboxamide

• ChemBase编号: 395432
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(c1cncnc1)NCCC1CN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)CCNC(=O)c1cncnc1
• InChI: InChI=1S/C19H25N5O/c1-15-4-2-6-18(23-15)13-24-9-3-5-16(12-24)7-8-22-19(25)17-10-20-14-21-11-17/h2,4,6,10-11,14,16H,3,5,7-9,12-13H2,1H3,(H,22,25)
• InChIKey: YBGDGGTWPWKBLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}ethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}ethyl)pyrimidine-5-carboxamide
• 别名: N-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}ethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.85673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7136189
• LogD (pH = 7.4): 0.052483544
• Log P: 0.7756701
• 摩尔折射率: 98.0925 cm^3
• 极化性: 37.363476 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: 0.48
• LOG S: -0.79
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6