6-(2-aminoethyl)-2-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 617932
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1(c(ncc1)C)c1c(CNc2nc(nc(c2)CCN)C)cccc1
• Canonical SMILES: NCCc1cc(NCc2ccccc2n2ccnc2C)nc(n1)C
• InChI: InChI=1S/C18H22N6/c1-13-22-16(7-8-19)11-18(23-13)21-12-15-5-3-4-6-17(15)24-10-9-20-14(24)2/h3-6,9-11H,7-8,12,19H2,1-2H3,(H,21,22,23)
• InChIKey: XRLPSJTZLIXDPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-2-methyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-2-methyl-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-2-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.214008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5258129
• LogD (pH = 7.4): -0.39321315
• Log P: 1.8848063
• 摩尔折射率: 107.5063 cm^3
• 极化性: 36.863163 Å^3
• 极化表面积: 81.65 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: 2
• Log P: 1.61
• LOG S: -1.92
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6