N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 615904
• 分子式: C23H30N6
• 平均质量: 390.5245
• 单一同位素质量: 390.25319499
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1C1CCN(C1)CCNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C23H30N6/c1-16-7-5-6-8-20(16)19-10-13-29(15-19)14-12-25-23-24-11-9-21(26-23)22-17(2)27-28(4)18(22)3/h5-9,11,19H,10,12-15H2,1-4H3,(H,24,25,26)
• InChIKey: VDYIPGYIPNYFLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.113772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19952808
• LogD (pH = 7.4): 1.766166
• Log P: 3.429807
• 摩尔折射率: 131.4388 cm^3
• 极化性: 45.88923 Å^3
• 极化表面积: 58.87 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: 3.6
• LOG S: -4.11
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6