N-ethyl-4-methyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 621275
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c1(C(=O)N2CCN(c3ncccn3)CCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H22N6OS/c1-3-17-16-20-12(2)13(24-16)14(23)21-8-5-9-22(11-10-21)15-18-6-4-7-19-15/h4,6-7H,3,5,8-11H2,1-2H3,(H,17,20)
• InChIKey: DLVUTTKTSRVRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-ethyl-4-methyl-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1,3-thiazol-2-amine
• 别名: N-ethyl-4-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.341757
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2587869
• LogD (pH = 7.4): 1.261122
• Log P: 1.2611519
• 摩尔折射率: 96.9538 cm^3
• 极化性: 35.010098 Å^3
• 极化表面积: 74.25 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: 1
• Log P: 0.81
• LOG S: -2.42
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4