N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 585407
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1cc(N2CCOCC2)ncn1)C)C
• Canonical SMILES: Cc1[nH]c2c(c1C)cc(cc2)CNc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H23N5O/c1-13-14(2)23-17-4-3-15(9-16(13)17)11-20-18-10-19(22-12-21-18)24-5-7-25-8-6-24/h3-4,9-10,12,23H,5-8,11H2,1-2H3,(H,20,21,22)
• InChIKey: YPUIEMRSAGMKKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.536034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7626802
• LogD (pH = 7.4): 2.9993465
• Log P: 3.1371899
• 摩尔折射率: 102.9362 cm^3
• 极化性: 38.303112 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.62
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 4