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

• ChemBase编号: 636846
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(nc(nc(c1)C1CN(C(=O)CCC(=O)N)CCC1)C)N1CCCC1
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C18H27N5O2/c1-13-20-15(11-17(21-13)22-8-2-3-9-22)14-5-4-10-23(12-14)18(25)7-6-16(19)24/h11,14H,2-10,12H2,1H3,(H2,19,24)
• InChIKey: DQSGUSYSHJHBDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.741102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44598913
• LogD (pH = 7.4): 0.8376058
• Log P: 0.8458287
• 摩尔折射率: 96.7803 cm^3
• 极化性: 36.364277 Å^3
• 极化表面积: 92.42 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: 1
• Log P: -0.12
• LOG S: -2.93
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 5