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

• ChemBase编号: 329890
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: n1c(ncc(c1C1CN(C(=O)c2cc3c([nH]cc3)cc2)CCC1)C)c1cnccc1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1ccc2c(c1)cc[nH]2)c1cccnc1
• InChI: InChI=1S/C24H23N5O/c1-16-13-27-23(19-4-2-9-25-14-19)28-22(16)20-5-3-11-29(15-20)24(30)18-6-7-21-17(12-18)8-10-26-21/h2,4,6-10,12-14,20,26H,3,5,11,15H2,1H3
• InChIKey: MWVPUFUUHISUES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[5-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 5-{3-[5-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole
• 别名: 5-({3-[5-methyl-2-(3-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 15.916693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5879345
• LogD (pH = 7.4): 3.5967464
• Log P: 3.5968602
• 摩尔折射率: 127.2097 cm^3
• 极化性: 45.821518 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -6.3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3