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

• ChemBase编号: 342634
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(nc(nc(c1)C1CN(CC(=O)NC)CCC1)C)N1CCCC1
• Canonical SMILES: CNC(=O)CN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C17H27N5O/c1-13-19-15(10-16(20-13)22-8-3-4-9-22)14-6-5-7-21(11-14)12-17(23)18-2/h10,14H,3-9,11-12H2,1-2H3,(H,18,23)
• InChIKey: NMSVKKZCMWJKES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.15928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.014725675
• LogD (pH = 7.4): 1.3840934
• Log P: 1.4972819
• 摩尔折射率: 92.5971 cm^3
• 极化性: 34.739185 Å^3
• 极化表面积: 61.36 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: 0.97
• LOG S: -2.34
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4