N-{[7-(adamantane-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 338148
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: C12(C(=O)N3Cc4c(c(CNC(=O)c5scnc5)c(nc4)C)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)N1CCc2c(C1)cnc(c2CNC(=O)c1cncs1)C
• InChI: InChI=1S/C25H30N4O2S/c1-15-21(11-28-23(30)22-12-26-14-32-22)20-2-3-29(13-19(20)10-27-15)24(31)25-7-16-4-17(8-25)6-18(5-16)9-25/h10,12,14,16-18H,2-9,11,13H2,1H3,(H,28,30)
• InChIKey: UEPHASJIFIMTEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(adamantane-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[7-(adamantane-1-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-{[7-(1-adamantylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.54019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1174283
• LogD (pH = 7.4): 2.2855904
• Log P: 2.288267
• 摩尔折射率: 123.9409 cm^3
• 极化性: 47.346226 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.26
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4