N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 498674
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nc(c(cn1)C(NC(=O)c1[nH]ccc1)C)C)N1CCCCCCC1
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NC(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H27N5O/c1-14(22-18(25)17-9-8-10-20-17)16-13-21-19(23-15(16)2)24-11-6-4-3-5-7-12-24/h8-10,13-14,20H,3-7,11-12H2,1-2H3,(H,22,25)
• InChIKey: VTAJPVZZAUAUPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-1H-pyrrole-2-carboxamide
• 别名: N-[1-(2-azocan-1-yl-4-methylpyrimidin-5-yl)ethyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.785923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9139895
• LogD (pH = 7.4): 2.9225779
• Log P: 2.9226887
• 摩尔折射率: 100.6752 cm^3
• 极化性: 37.42369 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.17
• LOG S: -5.25
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4