2-amino-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 450773
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c(cc(nc1N)c1[nH]ccc1)c1cc(CN2CCCC2)c(cc1)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)CN1CCCC1)OC)c1ccc[nH]1
• InChI: InChI=1S/C22H23N5O/c1-28-21-7-6-15(11-16(21)14-27-9-2-3-10-27)17-12-20(19-5-4-8-25-19)26-22(24)18(17)13-23/h4-8,11-12,25H,2-3,9-10,14H2,1H3,(H2,24,26)
• InChIKey: HONWCYLUPKZBNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-(1H-pyrrol-2-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.425738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1890336
• LogD (pH = 7.4): 1.8808066
• Log P: 3.2469103
• 摩尔折射率: 111.7202 cm^3
• 极化性: 44.595413 Å^3
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -3.82
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 5