6-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 763101
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n1nc(c(s1)CNc1ncc(C(=O)NCCCc2ncccc2)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)NCc1snnc1C)NCCCc1ccccn1
• InChI: InChI=1S/C18H20N6OS/c1-13-16(26-24-23-13)12-22-17-8-7-14(11-21-17)18(25)20-10-4-6-15-5-2-3-9-19-15/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H,20,25)(H,21,22)
• InChIKey: YXIWJYZRTJKHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.632372
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4228811
• LogD (pH = 7.4): 1.5857414
• Log P: 1.5880922
• 摩尔折射率: 103.0576 cm^3
• 极化性: 37.774235 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -2.7
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 8