N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}propanamide

• ChemBase编号: 578076
• 分子式: C21H33N5O2S
• 平均质量: 419.58402
• 单一同位素质量: 419.23549632
• SMILES: N1(C(=O)CSc2ncccn2)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)CSc1ncccn1
• InChI: InChI=1S/C21H33N5O2S/c1-2-25-12-3-5-18(25)15-24-19(27)7-6-17-8-13-26(14-9-17)20(28)16-29-21-22-10-4-11-23-21/h4,10-11,17-18H,2-3,5-9,12-16H2,1H3,(H,24,27)
• InChIKey: JQXDCUMPYIWCDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(2-pyrimidinylthio)acetyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.880409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.98586
• LogD (pH = 7.4): -0.32587117
• Log P: 1.1278288
• 摩尔折射率: 117.5308 cm^3
• 极化性: 45.419197 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.1
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8