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

• ChemBase编号: 702995
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1c(N2CC(c3n(Cc4cnccc4)ccn3)CCC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C18H22N8/c19-15-9-16(24-18(20)23-15)25-7-2-4-14(12-25)17-22-6-8-26(17)11-13-3-1-5-21-10-13/h1,3,5-6,8-10,14H,2,4,7,11-12H2,(H4,19,20,23,24)
• InChIKey: SIOVFYXLWWRNLD-UHFFFAOYSA-N

名称和登记号

名称

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

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): -1.0277879
• LogD (pH = 7.4): 1.2413601
• Log P: 1.5283096
• 摩尔折射率: 103.5148 cm^3
• 极化性: 37.22357 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: 0.17
• LOG S: -1.91
• 极化表面积: 111.77 Å^2
• 可自由旋转的化学键: 4