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

• ChemBase编号: 318376
• 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)N(C(C)C)C)CCC1)C)N1CCCC1
• Canonical SMILES: CC(N(C(=O)CN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1)C)C
• InChI: InChI=1S/C20H33N5O/c1-15(2)23(4)20(26)14-24-9-7-8-17(13-24)18-12-19(22-16(3)21-18)25-10-5-6-11-25/h12,15,17H,5-11,13-14H2,1-4H3
• InChIKey: NJHBXIJCYSLLOZ-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}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-methyl-2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}acetamide
• 别名: N-isopropyl-N-methyl-2-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6973051
• LogD (pH = 7.4): 2.2826931
• Log P: 2.4931474
• 摩尔折射率: 106.6612 cm^3
• 极化性: 40.25996 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 1.65
• LOG S: -3.23
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5