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

• ChemBase编号: 600467
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNc1nccc(n1)c1cn(nc1C)C)C
• InChI: InChI=1S/C18H28N6/c1-13(2)10-24-8-6-15(11-24)9-20-18-19-7-5-17(21-18)16-12-23(4)22-14(16)3/h5,7,12-13,15H,6,8-11H2,1-4H3,(H,19,20,21)
• InChIKey: VOEVLJXCNIZEEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1-isobutylpyrrolidin-3-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.528913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3188756
• LogD (pH = 7.4): -0.26116392
• Log P: 2.1223037
• 摩尔折射率: 110.4347 cm^3
• 极化性: 38.352573 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: 2.46
• LOG S: -2.69
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6