N-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 596470
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(CNC(=O)c2cncnc2)CCC1
• Canonical SMILES: O=C(c1cncnc1)NCC1CCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O/c26-20(17-10-21-14-22-11-17)23-9-15-4-3-7-25(12-15)13-18-8-16-5-1-2-6-19(16)24-18/h1-2,5-6,8,10-11,14-15,24H,3-4,7,9,12-13H2,(H,23,26)
• InChIKey: ODXDDZIHAHOFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: N-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide
• 别名: N-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.851729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4392998
• LogD (pH = 7.4): 0.31937167
• Log P: 1.3962517
• 摩尔折射率: 102.4443 cm^3
• 极化性: 39.86807 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.03
• LOG S: -2.63
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5