6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 447146
• 分子式: C16H20N8S
• 平均质量: 356.4486
• 单一同位素质量: 356.15316368
• SMILES: n1c(N2CC(c3n(Cc4ncsc4)ccn3)CCC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCCC(C1)c1nccn1Cc1ncsc1
• InChI: InChI=1S/C16H20N8S/c17-13-6-14(22-16(18)21-13)23-4-1-2-11(7-23)15-19-3-5-24(15)8-12-9-25-10-20-12/h3,5-6,9-11H,1-2,4,7-8H2,(H4,17,18,21,22)
• InChIKey: TVVHUUBQZFHVGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• 别名: 6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.081505
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8990017
• LogD (pH = 7.4): 1.2043048
• Log P: 1.4862467
• 摩尔折射率: 100.3579 cm^3
• 极化性: 35.936825 Å^3
• 极化表面积: 111.77 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: 2
• Log P: -0.12
• LOG S: -3.01
• 极化表面积: 111.77 Å^2
• 可自由旋转的化学键: 4