N-(2-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-2-yl}ethyl)acetamide

• ChemBase编号: 520966
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C17H27N5O2/c1-12-15(11-19-17(20-12)21(3)4)16(24)22-10-6-5-7-14(22)8-9-18-13(2)23/h11,14H,5-10H2,1-4H3,(H,18,23)
• InChIKey: ITGUMJJYWMZGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-2-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-2-yl}ethyl)acetamide
• 别名: N-[2-(1-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.248456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25691608
• LogD (pH = 7.4): 0.25787148
• Log P: 0.25788367
• 摩尔折射率: 94.6314 cm^3
• 极化性: 35.045525 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.17
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5