1-(2-methyl-1H-pyrrole-3-carbonyl)-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-6-ol

• ChemBase编号: 366182
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(C(=O)N2CC(CN(Cc3nc(sc3)NC)CC2)O)c([nH]cc1)C
• Canonical SMILES: CNc1scc(n1)CN1CCN(CC(C1)O)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C16H23N5O2S/c1-11-14(3-4-18-11)15(23)21-6-5-20(8-13(22)9-21)7-12-10-24-16(17-2)19-12/h3-4,10,13,18,22H,5-9H2,1-2H3,(H,17,19)
• InChIKey: YKWNGWQZDQWVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1H-pyrrole-3-carbonyl)-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-(2-methyl-1H-pyrrole-3-carbonyl)-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-6-ol
• 别名: 1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-4-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.3790245
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.18362416
• LogD (pH = 7.4): 0.374492
• Log P: 0.38923424
• 摩尔折射率: 95.8168 cm^3
• 极化性: 35.499294 Å^3
• 极化表面积: 84.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.36
• LOG S: -1.89
• 极化表面积: 84.49 Å^2
• 可自由旋转的化学键: 4