6-[(dimethylamino)methyl]-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 503538
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1(nccc1)Cc1c(CNc2ncnc(c2)CN(C)C)cccc1
• Canonical SMILES: CN(Cc1ncnc(c1)NCc1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C18H22N6/c1-23(2)13-17-10-18(21-14-20-17)19-11-15-6-3-4-7-16(15)12-24-9-5-8-22-24/h3-10,14H,11-13H2,1-2H3,(H,19,20,21)
• InChIKey: ZSRLIUHEQBRADH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethylamino)methyl]-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-[(dimethylamino)methyl]-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}pyrimidin-4-amine
• 别名: 6-[(dimethylamino)methyl]-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.595182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51296306
• LogD (pH = 7.4): 1.8727701
• Log P: 2.0166461
• 摩尔折射率: 109.3787 cm^3
• 极化性: 36.31903 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.92
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7