2,4-dimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide

• ChemBase编号: 389542
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(C(=O)NC2CCN(Cc3ncccc3)CC2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H23N5O/c1-13-17(11-20-14(2)21-13)18(24)22-15-6-9-23(10-7-15)12-16-5-3-4-8-19-16/h3-5,8,11,15H,6-7,9-10,12H2,1-2H3,(H,22,24)
• InChIKey: PGZDYRMLMGALIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide
• 别名: 2,4-dimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.718016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1857435
• LogD (pH = 7.4): 0.2659196
• Log P: 0.45405757
• 摩尔折射率: 93.2979 cm^3
• 极化性: 35.44524 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -1.28
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4