N-methyl-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 764324
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(nc(sc1)NC)C(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C16H21N5OS/c1-17-16-19-14(12-23-16)15(22)21-7-3-6-20(8-9-21)11-13-4-2-5-18-10-13/h2,4-5,10,12H,3,6-9,11H2,1H3,(H,17,19)
• InChIKey: UHBIXURIDTULPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-methyl-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-1,3-thiazol-2-amine
• 别名: N-methyl-4-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.704113
• LogD (pH = 7.4): 0.71543306
• Log P: 0.8867895
• 摩尔折射率: 92.8045 cm^3
• 极化性: 34.48496 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.208082

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.92
• LOG S: -0.84
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4