(2E)-N-{[3-methyl-7-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 819004
• 分子式: C21H21N5O2S2
• 平均质量: 439.55374
• 单一同位素质量: 439.11366694
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)/C=C/c4sccc4)c(nc3)C)CC2)c(nns1)C
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C21H21N5O2S2/c1-13-18(11-23-19(27)6-5-16-4-3-9-29-16)17-7-8-26(12-15(17)10-22-13)21(28)20-14(2)24-25-30-20/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,23,27)/b6-5+
• InChIKey: MXYUODRHILLTRL-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[3-methyl-7-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[3-methyl-7-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-({3-methyl-7-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.485928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.847978
• LogD (pH = 7.4): 2.0161004
• Log P: 2.0187733
• 摩尔折射率: 119.1835 cm^3
• 极化性: 43.837753 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.89
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5