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

• ChemBase编号: 450374
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(ncc(CN2C(CCNC(=O)C)CCCC2)cn1)N(C)C
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C16H27N5O/c1-13(22)17-8-7-15-6-4-5-9-21(15)12-14-10-18-16(19-11-14)20(2)3/h10-11,15H,4-9,12H2,1-3H3,(H,17,22)
• InChIKey: DCTBMYRYWIQVMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.466368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7579297
• LogD (pH = 7.4): 0.012014803
• Log P: 0.76991785
• 摩尔折射率: 89.7108 cm^3
• 极化性: 33.78036 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.93
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6