4-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine

• ChemBase编号: 434112
• 分子式: C25H31N5S2
• 平均质量: 465.67714
• 单一同位素质量: 465.20208802
• SMILES: c1(ncc(s1)CN1CC(c2nc(ncc2)SCCN2CCCC2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncc(s1)CN1CCCC(C1)c1ccnc(n1)SCCN1CCCC1
• InChI: InChI=1S/C25H31N5S2/c1-2-7-20(8-3-1)24-27-17-22(32-24)19-30-14-6-9-21(18-30)23-10-11-26-25(28-23)31-16-15-29-12-4-5-13-29/h1-3,7-8,10-11,17,21H,4-6,9,12-16,18-19H2
• InChIKey: XPBKPXPHZWGCTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• IUPAC传统名: 4-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}pyrimidine
• 别名: 4-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}-2-{[2-(1-pyrrolidinyl)ethyl]thio}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.513595
• LogD (pH = 7.4): 3.017198
• Log P: 4.835874
• 摩尔折射率: 146.061 cm^3
• 极化性: 52.887196 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 4.41
• LOG S: -5.28
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 8