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

• ChemBase编号: 652773
• 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(C(=O)CNC)CCC1)C)N1CCCC1
• Canonical SMILES: CNCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C17H27N5O/c1-13-19-15(10-16(20-13)21-7-3-4-8-21)14-6-5-9-22(12-14)17(23)11-18-2/h10,14,18H,3-9,11-12H2,1-2H3
• InChIKey: JCKIGIKUFHAPKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1146078
• LogD (pH = 7.4): -0.10935796
• Log P: 1.324913
• 摩尔折射率: 92.1991 cm^3
• 极化性: 34.81565 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: 0.51
• LOG S: -1.95
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4