dimethyl({4-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]-1,3-thiazol-2-yl}methyl)amine

• ChemBase编号: 459768
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CCCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C18H25N5OS/c1-21(2)13-17-20-16(14-25-17)18(24)23-9-3-8-22(10-11-23)12-15-4-6-19-7-5-15/h4-7,14H,3,8-13H2,1-2H3
• InChIKey: GYCRXBRJCOHICI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6641244
• LogD (pH = 7.4): 0.5313867
• Log P: 0.74432456
• 摩尔折射率: 101.0071 cm^3
• 极化性: 38.54653 Å^3
• 极化表面积: 52.57 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: 0
• Log P: -0.41
• LOG S: -1.48
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5