N-(5-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}thiophen-2-yl)acetamide

• ChemBase编号: 336351
• 分子式: C22H31N5OS2
• 平均质量: 445.64444
• 单一同位素质量: 445.19700264
• SMILES: c1(sc(cc1)CN1CC(c2nc(ncc2)SCCN2CCCC2)CCC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C22H31N5OS2/c1-17(28)24-21-7-6-19(30-21)16-27-12-4-5-18(15-27)20-8-9-23-22(25-20)29-14-13-26-10-2-3-11-26/h6-9,18H,2-5,10-16H2,1H3,(H,24,28)
• InChIKey: LSANGIBOEWPMHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}thiophen-2-yl)acetamide
• IUPAC传统名: N-(5-{[3-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]methyl}thiophen-2-yl)acetamide
• 别名: N-(5-{[3-(2-{[2-(1-pyrrolidinyl)ethyl]thio}-4-pyrimidinyl)-1-piperidinyl]methyl}-2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.176688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8151606
• LogD (pH = 7.4): 1.6889735
• Log P: 3.3364594
• 摩尔折射率: 126.8797 cm^3
• 极化性: 48.36637 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.68
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 8