N,N-dimethyl-5-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1,3-thiazol-2-amine

• ChemBase编号: 344808
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: c1(ncc(s1)CN1CCN(Cc2ccncc2)CCC1)N(C)C
• Canonical SMILES: CN(c1ncc(s1)CN1CCCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C17H25N5S/c1-20(2)17-19-12-16(23-17)14-22-9-3-8-21(10-11-22)13-15-4-6-18-7-5-15/h4-7,12H,3,8-11,13-14H2,1-2H3
• InChIKey: ZGIOOOJBCHWRFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1,3-thiazol-2-amine
• 别名: N,N-dimethyl-5-{[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]methyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9398796
• LogD (pH = 7.4): 0.8575723
• Log P: 1.9120487
• 摩尔折射率: 96.8663 cm^3
• 极化性: 36.821953 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: -0.02
• LOG S: 0.48
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5