2-(2-methyl-6-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}pyrimidin-4-yl)ethan-1-amine

• ChemBase编号: 568837
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(nc(nc(c1)CCN)C)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C18H28N6/c1-14-21-16(6-8-19)13-18(22-14)24-10-4-3-5-17(24)7-11-23-12-9-20-15(23)2/h9,12-13,17H,3-8,10-11,19H2,1-2H3
• InChIKey: RFUMHCSXMMEHKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-6-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}pyrimidin-4-yl)ethan-1-amine
• IUPAC传统名: 2-(2-methyl-6-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}pyrimidin-4-yl)ethanamine
• 别名: 2-(2-methyl-6-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}pyrimidin-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.566219
• LogD (pH = 7.4): -0.5139329
• Log P: 1.876987
• 摩尔折射率: 97.7982 cm^3
• 极化性: 36.822914 Å^3
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.06
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 6