N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 319285
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(sc(nn1)N)C(NC(=O)c1c(nc2c(c1)CCC2)OC)c1ccccc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC(c1nnc(s1)N)c1ccccc1
• InChI: InChI=1S/C19H19N5O2S/c1-26-17-13(10-12-8-5-9-14(12)21-17)16(25)22-15(11-6-3-2-4-7-11)18-23-24-19(20)27-18/h2-4,6-7,10,15H,5,8-9H2,1H3,(H2,20,24)(H,22,25)
• InChIKey: ZKVZOHAMMVBKCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.15867
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5121748
• LogD (pH = 7.4): 2.5127091
• Log P: 2.5127165
• 摩尔折射率: 104.9127 cm^3
• 极化性: 38.54596 Å^3
• 极化表面积: 103.02 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: 2
• Log P: 3.67
• LOG S: -5.11
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 5