N-[(7-{imidazo[1,2-a]pyridine-2-carbonyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 377084
• 分子式: C25H25N5O4
• 平均质量: 459.4971
• 单一同位素质量: 459.19065431
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C25H25N5O4/c1-16-20(12-27-24(31)22-7-6-18(34-22)15-33-2)19-8-10-30(13-17(19)11-26-16)25(32)21-14-29-9-4-3-5-23(29)28-21/h3-7,9,11,14H,8,10,12-13,15H2,1-2H3,(H,27,31)
• InChIKey: TYWHYHRKYASKQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{imidazo[1,2-a]pyridine-2-carbonyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[(7-{imidazo[1,2-a]pyridine-2-carbonyl}-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.785323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6009946
• LogD (pH = 7.4): 0.77353585
• Log P: 0.7762655
• 摩尔折射率: 127.2162 cm^3
• 极化性: 46.93188 Å^3
• 极化表面积: 101.97 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: 1.08
• LOG S: -5.78
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5