N-(1H-indol-4-ylmethyl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 737715
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCc1cccc2c1cc[nH]2)C)C
• InChI: InChI=1S/C19H20N6/c1-12-18(13(2)25(3)24-12)17-8-10-21-19(23-17)22-11-14-5-4-6-16-15(14)7-9-20-16/h4-10,20H,11H2,1-3H3,(H,21,22,23)
• InChIKey: LVLOUSYEBZVQJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-4-ylmethyl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(1H-indol-4-ylmethyl)-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(1H-indol-4-ylmethyl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.490001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8131068
• LogD (pH = 7.4): 2.8163602
• Log P: 2.816402
• 摩尔折射率: 111.97 cm^3
• 极化性: 39.41971 Å^3
• 极化表面积: 71.42 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: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.58
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4