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

• ChemBase编号: 435929
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(C(=O)NCC2CCN(Cc3cnccc3)CC2)cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)C(=O)NCC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H23N5O/c1-14-20-11-17(12-21-14)18(24)22-10-15-4-7-23(8-5-15)13-16-3-2-6-19-9-16/h2-3,6,9,11-12,15H,4-5,7-8,10,13H2,1H3,(H,22,24)
• InChIKey: KMWPFUKXNLZKMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.218387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3093994
• LogD (pH = 7.4): -0.52170455
• Log P: 0.5225037
• 摩尔折射率: 94.0466 cm^3
• 极化性: 35.521584 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -1.53
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5