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

• ChemBase编号: 422093
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: c1(ncc(s1)CN1CCN(c2cc(ncc2)C)CCC1)N(C)C
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C17H25N5S/c1-14-11-15(5-6-18-14)22-8-4-7-21(9-10-22)13-16-12-19-17(23-16)20(2)3/h5-6,11-12H,4,7-10,13H2,1-3H3
• InChIKey: VWHWOOQIFBXQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1,3-thiazol-2-amine
• 别名: N,N-dimethyl-5-{[4-(2-methyl-4-pyridinyl)-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): -1.8225311
• LogD (pH = 7.4): 0.1450369
• Log P: 2.2100658
• 摩尔折射率: 97.3437 cm^3
• 极化性: 36.359104 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: 1.37
• LOG S: -1.78
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4