2-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidine-1-carbonyl)-1H-indole

• ChemBase编号: 615218
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: c1(C(=O)N2CC(c3nc(ncc3C)SCC3OCCC3)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1cc2c([nH]1)cccc2)SCC1CCCO1
• InChI: InChI=1S/C24H28N4O2S/c1-16-13-25-24(31-15-19-8-5-11-30-19)27-22(16)18-7-4-10-28(14-18)23(29)21-12-17-6-2-3-9-20(17)26-21/h2-3,6,9,12-13,18-19,26H,4-5,7-8,10-11,14-15H2,1H3
• InChIKey: JKJUBHDFPJIJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidine-1-carbonyl)-1H-indole
• IUPAC传统名: 2-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidine-1-carbonyl)-1H-indole
• 别名: 2-[(3-{5-methyl-2-[(tetrahydro-2-furanylmethyl)thio]-4-pyrimidinyl}-1-piperidinyl)carbonyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 12.329267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9027684
• LogD (pH = 7.4): 3.9027941
• Log P: 3.902799
• 摩尔折射率: 124.9958 cm^3
• 极化性: 48.66636 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -7.36
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5