1-(2-methylpyridin-4-yl)-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,4-diazepane

• ChemBase编号: 856818
• 分子式: C19H27N5S
• 平均质量: 357.51618
• 单一同位素质量: 357.19871689
• SMILES: c1(ncc(s1)CN1CCN(c2cc(ncc2)C)CCC1)N1CCCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H27N5S/c1-16-13-17(5-6-20-16)23-10-4-7-22(11-12-23)15-18-14-21-19(25-18)24-8-2-3-9-24/h5-6,13-14H,2-4,7-12,15H2,1H3
• InChIKey: TVQPERNRFXSGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4096564
• LogD (pH = 7.4): 0.5576341
• Log P: 2.6158633
• 摩尔折射率: 104.8847 cm^3
• 极化性: 39.31349 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.15
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4