2-[methyl(2-phenylethyl)amino]-N-(pyrimidin-4-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 642641
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: C1(C(=O)NCc2ncncc2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCc1ccncn1)CCc1ccccc1
• InChI: InChI=1S/C24H26N4O/c1-28(14-12-19-7-3-2-4-8-19)24(15-20-9-5-6-10-21(20)16-24)23(29)26-17-22-11-13-25-18-27-22/h2-11,13,18H,12,14-17H2,1H3,(H,26,29)
• InChIKey: XVHLDLGKGMJKBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(2-phenylethyl)amino]-N-(pyrimidin-4-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[methyl(2-phenylethyl)amino]-N-(pyrimidin-4-ylmethyl)-1,3-dihydroindene-2-carboxamide
• 别名: 2-[methyl(2-phenylethyl)amino]-N-(4-pyrimidinylmethyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.500752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5261373
• LogD (pH = 7.4): 2.2907138
• Log P: 3.3213923
• 摩尔折射率: 115.3011 cm^3
• 极化性: 44.401546 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.11
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7