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

• ChemBase编号: 541047
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1c(N2CCC(c3n(ccn3)Cc3ccncc3)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C18H22N8/c19-15-11-16(24-18(20)23-15)25-8-3-14(4-9-25)17-22-7-10-26(17)12-13-1-5-21-6-2-13/h1-2,5-7,10-11,14H,3-4,8-9,12H2,(H4,19,20,23,24)
• InChIKey: LHGLBUUCTLQBKW-UHFFFAOYSA-N

名称和登记号

名称

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

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): -1.3169372
• LogD (pH = 7.4): 1.0576748
• Log P: 1.3724021
• 摩尔折射率: 103.6688 cm^3
• 极化性: 37.222366 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