2-(dimethylamino)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 459588
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCNc1nccc(c1)C)N(C)C
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)C1(Cc2c(C1)cccc2)N(C)C
• InChI: InChI=1S/C20H26N4O/c1-15-8-9-21-18(12-15)22-10-11-23-19(25)20(24(2)3)13-16-6-4-5-7-17(16)14-20/h4-9,12H,10-11,13-14H2,1-3H3,(H,21,22)(H,23,25)
• InChIKey: XHWZJYBHBAZGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-1,3-dihydroindene-2-carboxamide
• 别名: 2-(dimethylamino)-N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.425219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0209749
• LogD (pH = 7.4): 1.7672468
• Log P: 2.5905287
• 摩尔折射率: 102.6594 cm^3
• 极化性: 38.669052 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.67
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6