6-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidine-1-carbonyl)-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 364814
• 分子式: C29H31N5OS
• 平均质量: 497.65434
• 单一同位素质量: 497.22493164
• SMILES: N1(C(=O)c2cc3c4c([nH]c3cc2)CCCC4)CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1ccc2c(c1)c1CCCCc1[nH]2)SCc1cccnc1
• InChI: InChI=1S/C29H31N5OS/c1-19-15-31-29(36-18-20-6-4-12-30-16-20)33-27(19)22-7-5-13-34(17-22)28(35)21-10-11-26-24(14-21)23-8-2-3-9-25(23)32-26/h4,6,10-12,14-16,22,32H,2-3,5,7-9,13,17-18H2,1H3
• InChIKey: JTQVAQLKEFFFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidine-1-carbonyl)-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 3-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidine-1-carbonyl)-6,7,8,9-tetrahydro-5H-carbazole
• 别名: 6-[(3-{5-methyl-2-[(3-pyridinylmethyl)thio]-4-pyrimidinyl}-1-piperidinyl)carbonyl]-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 16.826525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.365326
• LogD (pH = 7.4): 5.442167
• Log P: 5.443265
• 摩尔折射率: 146.679 cm^3
• 极化性: 56.516907 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.49
• LOG S: -9.06
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5