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

• ChemBase编号: 863274
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: n1nc(sc1CCNc1cc(C(=O)NCc2ccncc2)ncc1)C
• Canonical SMILES: Cc1nnc(s1)CCNc1ccnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C17H18N6OS/c1-12-22-23-16(25-12)5-9-19-14-4-8-20-15(10-14)17(24)21-11-13-2-6-18-7-3-13/h2-4,6-8,10H,5,9,11H2,1H3,(H,19,20)(H,21,24)
• InChIKey: WHBYCIXMCZKFCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]amino}-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]amino}-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
• 别名: 4-{[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]amino}-N-(4-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.536303
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.061986096
• LogD (pH = 7.4): 0.12534057
• Log P: 0.128082
• 摩尔折射率: 98.5646 cm^3
• 极化性: 35.848286 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.25
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 7