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

• ChemBase编号: 711347
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: n1nc(sc1CCNc1cc(C(=O)NC2CC2)ncc1)C
• Canonical SMILES: Cc1nnc(s1)CCNc1ccnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C14H17N5OS/c1-9-18-19-13(21-9)5-7-15-11-4-6-16-12(8-11)14(20)17-10-2-3-10/h4,6,8,10H,2-3,5,7H2,1H3,(H,15,16)(H,17,20)
• InChIKey: VFDJIOZQSUUBHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.705514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0060392264
• LogD (pH = 7.4): 0.08571956
• Log P: 0.08684586
• 摩尔折射率: 83.3201 cm^3
• 极化性: 30.133076 Å^3
• 极化表面积: 79.8 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: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.99
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6