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

• ChemBase编号: 823616
• 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(c2cc(ncc2)C)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C16H21N5OS/c1-12-10-13(4-5-18-12)20-6-3-7-21(9-8-20)15(22)14-11-23-16(17-2)19-14/h4-5,10-11H,3,6-9H2,1-2H3,(H,17,19)
• InChIKey: FWROEXUFSQKSSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26313758
• LogD (pH = 7.4): -0.06818232
• Log P: 1.1848067
• 摩尔折射率: 93.2819 cm^3
• 极化性: 34.03431 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.86
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3