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

• ChemBase编号: 533460
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)C(=O)C(C)C)c(n[nH]c1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1c1c2CN(CCc2nc(c1C#N)N)C(=O)C(C)C
• InChI: InChI=1S/C18H20N6O3/c1-9(2)17(25)24-5-4-13-12(8-24)14(10(6-19)16(20)22-13)11-7-21-23-15(11)18(26)27-3/h7,9H,4-5,8H2,1-3H3,(H2,20,22)(H,21,23)
• InChIKey: DPATUUMXBDSSQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.08675
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9993653
• LogD (pH = 7.4): 0.99857605
• Log P: 0.99946296
• 摩尔折射率: 99.8606 cm^3
• 极化性: 37.997517 Å^3
• 极化表面积: 137.99 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: 6
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.9
• 极化表面积: 137.99 Å^2
• 可自由旋转的化学键: 4