methyl 4-[2-amino-3-cyano-6-(propan-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]thiophene-2-carboxylate

• ChemBase编号: 481816
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c12c(c3cc(sc3)C(=O)OC)c(c(nc1CCN(C2)C(C)C)N)C#N
• Canonical SMILES: COC(=O)c1scc(c1)c1c(C#N)c(N)nc2c1CN(CC2)C(C)C
• InChI: InChI=1S/C18H20N4O2S/c1-10(2)22-5-4-14-13(8-22)16(12(7-19)17(20)21-14)11-6-15(25-9-11)18(23)24-3/h6,9-10H,4-5,8H2,1-3H3,(H2,20,21)
• InChIKey: JUDSJFJCBBDADP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-amino-3-cyano-6-(propan-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]thiophene-2-carboxylate
• IUPAC传统名: methyl 4-(2-amino-3-cyano-6-isopropyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)thiophene-2-carboxylate
• 别名: methyl 4-(2-amino-3-cyano-6-isopropyl-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)thiophene-2-carboxylate

理论计算性质

JChem

• Acid pKa: 19.482199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18668035
• LogD (pH = 7.4): 1.9575583
• Log P: 2.7252765
• 摩尔折射率: 99.1299 cm^3
• 极化性: 38.219765 Å^3
• 极化表面积: 92.24 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: 3.14
• LOG S: -3.74
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 4