2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}acetamide

• ChemBase编号: 503258
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(nc(nc(c1)C1CN(CC(=O)N)CCC1)C)N1CCCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C16H25N5O/c1-12-18-14(9-16(19-12)21-7-2-3-8-21)13-5-4-6-20(10-13)11-15(17)22/h9,13H,2-8,10-11H2,1H3,(H2,17,22)
• InChIKey: AFFRFVDOTWAWSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}acetamide
• 别名: 2-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.5283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.035764124
• LogD (pH = 7.4): 1.1856134
• Log P: 1.261695
• 摩尔折射率: 87.7004 cm^3
• 极化性: 32.900253 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.96
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4