N-(2-{[2-(dimethylamino)-2,3-dihydro-1H-inden-2-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase编号: 313596
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCNC(=O)c1cnccc1)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCNC(=O)c1cccnc1)C
• InChI: InChI=1S/C20H24N4O2/c1-24(2)20(12-15-6-3-4-7-16(15)13-20)19(26)23-11-10-22-18(25)17-8-5-9-21-14-17/h3-9,14H,10-13H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: AKBKLPGTZFGULE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(dimethylamino)-2,3-dihydro-1H-inden-2-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[2-(dimethylamino)-1,3-dihydroinden-2-yl]formamido}ethyl)pyridine-3-carboxamide
• 别名: N-[2-({[2-(dimethylamino)-2,3-dihydro-1H-inden-2-yl]carbonyl}amino)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.804869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1755528
• LogD (pH = 7.4): 0.55484957
• Log P: 1.0841881
• 摩尔折射率: 101.086 cm^3
• 极化性: 38.592426 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.73
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6