3-[3-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase编号: 540358
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN(C(c1ncncc1)C)C
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C19H23N5O/c1-14(17-7-9-21-13-22-17)23(2)11-15-12-24(10-8-19(20)25)18-6-4-3-5-16(15)18/h3-7,9,12-14H,8,10-11H2,1-2H3,(H2,20,25)
• InChIKey: VRXVUEWEUYPVQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC传统名: 3-[3-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)indol-1-yl]propanamide
• 别名: 3-(3-{[methyl(1-pyrimidin-4-ylethyl)amino]methyl}-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.39426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3624242
• LogD (pH = 7.4): 1.2608947
• Log P: 1.5963329
• 摩尔折射率: 98.4387 cm^3
• 极化性: 38.971554 Å^3
• 极化表面积: 77.04 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: 0.95
• LOG S: -2.48
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 7