4-(1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine

• ChemBase编号: 356912
• 分子式: C25H30ClN5OS
• 平均质量: 484.0566
• 单一同位素质量: 483.18595929
• SMILES: n1(c(CN2CC(c3nc(ncc3C)SCC3OCCC3)CCC2)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCCC(C1)c1nc(SCC2CCCO2)ncc1C
• InChI: InChI=1S/C25H30ClN5OS/c1-18-13-28-25(33-17-22-7-4-12-32-22)29-24(18)19-5-2-10-30(15-19)16-21-6-3-11-31(21)23-9-8-20(26)14-27-23/h3,6,8-9,11,13-14,19,22H,2,4-5,7,10,12,15-17H2,1H3
• InChIKey: DWHHODKBASFVLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine
• IUPAC传统名: 4-(1-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine
• 别名: 4-(1-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)-5-methyl-2-[(tetrahydro-2-furanylmethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8542855
• LogD (pH = 7.4): 4.6248407
• Log P: 5.3897896
• 摩尔折射率: 146.294 cm^3
• 极化性: 52.192383 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.62
• LOG S: -6.42
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7