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

• ChemBase编号: 573360
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1c(N2CCC(c3n(ccn3)Cc3ncccc3)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C18H22N8/c19-15-11-16(24-18(20)23-15)25-8-4-13(5-9-25)17-22-7-10-26(17)12-14-3-1-2-6-21-14/h1-3,6-7,10-11,13H,4-5,8-9,12H2,(H4,19,20,23,24)
• InChIKey: NRNAXUOUBLLXBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.082485
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0623965
• LogD (pH = 7.4): 1.1456193
• Log P: 1.453874
• 摩尔折射率: 103.1466 cm^3
• 极化性: 37.224842 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: 0.14
• LOG S: -1.89
• 极化表面积: 111.77 Å^2
• 可自由旋转的化学键: 4