N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-indole-6-carboxamide

• ChemBase编号: 587403
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: N1(c2ncccn2)CC(CNC(=O)c2cc3[nH]ccc3cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H21N5O/c25-18(16-5-4-15-6-9-20-17(15)11-16)23-12-14-3-1-10-24(13-14)19-21-7-2-8-22-19/h2,4-9,11,14,20H,1,3,10,12-13H2,(H,23,25)
• InChIKey: OBNUMCVKZBWJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-indole-6-carboxamide
• IUPAC传统名: N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-indole-6-carboxamide
• 别名: N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.734023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3194473
• LogD (pH = 7.4): 2.3216555
• Log P: 2.3216836
• 摩尔折射率: 98.3987 cm^3
• 极化性: 37.6332 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.66
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4