N-[(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 353490
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(ncc(CN2CCC(CNC(=O)C)CC2)cn1)c1ncccc1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H23N5O/c1-14(24)20-10-15-5-8-23(9-6-15)13-16-11-21-18(22-12-16)17-4-2-3-7-19-17/h2-4,7,11-12,15H,5-6,8-10,13H2,1H3,(H,20,24)
• InChIKey: MXARSVNJACDPRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)methyl]acetamide
• 别名: N-[(1-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-4-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.662027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.602891
• LogD (pH = 7.4): 0.18643893
• Log P: 1.0233269
• 摩尔折射率: 103.7908 cm^3
• 极化性: 36.50474 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: 0.27
• LOG S: -3.11
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5