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

• ChemBase编号: 557019
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(nc(nc(c1)C1CN(CC(=O)NCC(C)C)CCC1)C)N1CCCC1
• Canonical SMILES: CC(CNC(=O)CN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1)C
• InChI: InChI=1S/C20H33N5O/c1-15(2)12-21-20(26)14-24-8-6-7-17(13-24)18-11-19(23-16(3)22-18)25-9-4-5-10-25/h11,15,17H,4-10,12-14H2,1-3H3,(H,21,26)
• InChIKey: UHGRPXHEYPUUCO-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}-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}-N-(2-methylpropyl)acetamide
• 别名: N-isobutyl-2-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.220837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2779847
• LogD (pH = 7.4): 2.6170862
• Log P: 2.7211757
• 摩尔折射率: 106.3413 cm^3
• 极化性: 40.25996 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: 2.38
• LOG S: -3.85
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6