2-amino-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase编号: 409499
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(c2c(nc1N)CCOC2)c1cc(CN2CCCC2)c(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)c1c(C#N)c(N)nc2c1COCC2
• InChI: InChI=1S/C21H24N4O2/c1-26-19-5-4-14(10-15(19)12-25-7-2-3-8-25)20-16(11-22)21(23)24-18-6-9-27-13-17(18)20/h4-5,10H,2-3,6-9,12-13H2,1H3,(H2,23,24)
• InChIKey: KUYKRXMAOUBATP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.49097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8954615
• LogD (pH = 7.4): 0.8033678
• Log P: 2.1594381
• 摩尔折射率: 106.6186 cm^3
• 极化性: 41.279995 Å^3
• 极化表面积: 84.4 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.21
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4