4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 573962
• 分子式: C22H29N7
• 平均质量: 391.51256
• 单一同位素质量: 391.24844396
• SMILES: c1(c(nn(c1C)CC)C)c1nc(ncc1)NCC(N1CCCC1)c1cnccc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)NCC(c1cccnc1)N1CCCC1)C
• InChI: InChI=1S/C22H29N7/c1-4-29-17(3)21(16(2)27-29)19-9-11-24-22(26-19)25-15-20(28-12-5-6-13-28)18-8-7-10-23-14-18/h7-11,14,20H,4-6,12-13,15H2,1-3H3,(H,24,25,26)
• InChIKey: HEBBPMNOCMGQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• 别名: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(3-pyridinyl)-2-(1-pyrrolidinyl)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.80025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.42350522
• LogD (pH = 7.4): 1.3460797
• Log P: 2.3409846
• 摩尔折射率: 128.7055 cm^3
• 极化性: 45.123943 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -1.69
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7