2-amino-4-[4-(piperidin-1-ylmethyl)thiophen-2-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase编号: 840994
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(c2c(c(nc3c2COCC3)N)C#N)scc(c1)CN1CCCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1scc(c1)CN1CCCCC1)COCC2
• InChI: InChI=1S/C19H22N4OS/c20-9-14-18(15-11-24-7-4-16(15)22-19(14)21)17-8-13(12-25-17)10-23-5-2-1-3-6-23/h8,12H,1-7,10-11H2,(H2,21,22)
• InChIKey: MZQHAPUTNDAVKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.318184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64021647
• LogD (pH = 7.4): 0.9735115
• Log P: 2.5388262
• 摩尔折射率: 101.6463 cm^3
• 极化性: 39.262123 Å^3
• 极化表面积: 75.17 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: 1
• Log P: 3.04
• LOG S: -3.64
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 3