1-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 380191
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: N1(C(=O)CSc2ncccn2)CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CSc1ncccn1)CCc1ccccn1
• InChI: InChI=1S/C19H25N5OS/c1-23(13-8-16-6-2-3-9-20-16)17-7-4-12-24(14-17)18(25)15-26-19-21-10-5-11-22-19/h2-3,5-6,9-11,17H,4,7-8,12-15H2,1H3
• InChIKey: VFLYZSCYFQZVDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-1-[(2-pyrimidinylthio)acetyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.717735
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4288988
• LogD (pH = 7.4): 0.3247417
• Log P: 1.4732919
• 摩尔折射率: 105.1382 cm^3
• 极化性: 40.65821 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.24
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7