2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-5H,6H,7H-pyrrolo[2,3-h]quinoline-3-carbonitrile

• ChemBase编号: 513925
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c12nc(c(c(c2CCc2c1cc[nH]2)c1cc(c(cc1)O)CN(C)C)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)CN(C)C)O)CCc1c2cc[nH]1
• InChI: InChI=1S/C21H21N5O/c1-26(2)11-13-9-12(3-6-18(13)27)19-15-4-5-17-14(7-8-24-17)20(15)25-21(23)16(19)10-22/h3,6-9,24,27H,4-5,11H2,1-2H3,(H2,23,25)
• InChIKey: UDMGNWWWGNWJNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-5H,6H,7H-pyrrolo[2,3-h]quinoline-3-carbonitrile
• IUPAC传统名: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-5H,6H,7H-pyrrolo[2,3-h]quinoline-3-carbonitrile
• 别名: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-6,7-dihydro-5H-pyrrolo[2,3-h]quinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 7.148912
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.24253836
• LogD (pH = 7.4): 1.5995705
• Log P: 1.7276137
• 摩尔折射率: 108.1311 cm^3
• 极化性: 42.51651 Å^3
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.17
• LOG S: -4.32
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 3