methyl 2-{2-[2-(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)acetamido]-1,3-thiazol-5-yl}acetate

• ChemBase编号: 419580
• 分子式: C18H19N5O3S
• 平均质量: 385.44016
• 单一同位素质量: 385.12086049
• SMILES: c1(ncc(s1)CC(=O)OC)NC(=O)CN1Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: COC(=O)Cc1cnc(s1)NC(=O)CN1CCc2c(C1)cnc(c2C#N)C
• InChI: InChI=1S/C18H19N5O3S/c1-11-15(6-19)14-3-4-23(9-12(14)7-20-11)10-16(24)22-18-21-8-13(27-18)5-17(25)26-2/h7-8H,3-5,9-10H2,1-2H3,(H,21,22,24)
• InChIKey: XCWWBOAUVQHVBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[2-(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)acetamido]-1,3-thiazol-5-yl}acetate
• IUPAC传统名: methyl 2-{2-[2-(5-cyano-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)acetamido]-1,3-thiazol-5-yl}acetate
• 别名: methyl (2-{[(5-cyano-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl)acetyl]amino}-1,3-thiazol-5-yl)acetate

理论计算性质

JChem

• Acid pKa: 10.602383
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7879284
• LogD (pH = 7.4): 0.8939364
• Log P: 0.8957348
• 摩尔折射率: 100.9709 cm^3
• 极化性: 37.90776 Å^3
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.85
• LOG S: -3.0
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 6