6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 792182
• 分子式: C24H28N6O2S
• 平均质量: 464.58312
• 单一同位素质量: 464.19944517
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c(nns1)C)C2)c1ccncc1)CCN1CCCCC1
• Canonical SMILES: O=C(c1snnc1C)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1
• InChI: InChI=1S/C24H28N6O2S/c1-17-22(33-27-26-17)24(32)29-12-7-21-19(16-29)15-20(18-5-8-25-9-6-18)23(31)30(21)14-13-28-10-3-2-4-11-28/h5-6,8-9,15H,2-4,7,10-14,16H2,1H3
• InChIKey: DZKBHRAQHNCSEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1-[2-(1-piperidinyl)ethyl]-3-(4-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7728031
• LogD (pH = 7.4): 0.015554237
• Log P: 0.8986162
• 摩尔折射率: 130.764 cm^3
• 极化性: 48.348164 Å^3
• 极化表面积: 82.53 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: 6
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.02
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5