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

• ChemBase编号: 771285
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(nc(nc(c1)C1CN(C(=O)CCC(=O)NC)CCC1)C)N1CCCC1
• Canonical SMILES: CNC(=O)CCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C19H29N5O2/c1-14-21-16(12-17(22-14)23-9-3-4-10-23)15-6-5-11-24(13-15)19(26)8-7-18(25)20-2/h12,15H,3-11,13H2,1-2H3,(H,20,25)
• InChIKey: OYIRJPFAICXTEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.381434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6815184
• LogD (pH = 7.4): 1.0731919
• Log P: 1.0814155
• 摩尔折射率: 101.677 cm^3
• 极化性: 38.200047 Å^3
• 极化表面积: 78.43 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: 0.06
• LOG S: -3.18
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5