N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 739789
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(c(CNC(=O)C2c3c(CC2)cccc3)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)C1CCc2c1cccc2)CCc1ccccn1
• InChI: InChI=1S/C24H26N4O/c1-28(16-13-20-9-4-5-14-25-20)23-19(8-6-15-26-23)17-27-24(29)22-12-11-18-7-2-3-10-21(18)22/h2-10,14-15,22H,11-13,16-17H2,1H3,(H,27,29)
• InChIKey: CGNOVUHNAOJBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.2065935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6900976
• LogD (pH = 7.4): 3.6245854
• Log P: 3.6549966
• 摩尔折射率: 115.7287 cm^3
• 极化性: 43.996796 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.09
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7