N4-methyl-N4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-6-(pyrrolidin-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 423743
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(cc(nc1N)N(Cc1cc(n2nccc2)ccc1)C)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCCC1)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H23N7/c1-24(14-15-6-4-7-16(12-15)26-11-5-8-21-26)17-13-18(23-19(20)22-17)25-9-2-3-10-25/h4-8,11-13H,2-3,9-10,14H2,1H3,(H2,20,22,23)
• InChIKey: GHWRGDYXPKVFOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-6-(pyrrolidin-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-N4-{[3-(pyrazol-1-yl)phenyl]methyl}-6-(pyrrolidin-1-yl)pyrimidine-2,4-diamine
• 别名: N~4~-methyl-N~4~-[3-(1H-pyrazol-1-yl)benzyl]-6-(1-pyrrolidinyl)-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.02848
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2366593
• LogD (pH = 7.4): 3.4121614
• Log P: 3.5206873
• 摩尔折射率: 107.3682 cm^3
• 极化性: 38.936604 Å^3
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.8
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 5