N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 507400
• 分子式: C20H29N7
• 平均质量: 367.49116
• 单一同位素质量: 367.24844396
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(c1nc(c2c(nn(c2C)C)C)ccn1)C
• Canonical SMILES: CN(c1nccc(n1)c1c(C)nn(c1C)C)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C20H29N7/c1-12(2)27-15(5)17(13(3)24-27)11-25(7)20-21-10-9-18(22-20)19-14(4)23-26(8)16(19)6/h9-10,12H,11H2,1-8H3
• InChIKey: FCDOOJAFRJQYTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8806427
• LogD (pH = 7.4): 2.8850243
• Log P: 2.8850803
• 摩尔折射率: 132.9303 cm^3
• 极化性: 41.780117 Å^3
• 极化表面积: 64.66 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: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.67
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 13