2-methyl-N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 688906
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: n1c(cc(nc1C)C(C)C)NCC1CN(CC1)CC=C
• Canonical SMILES: C=CCN1CCC(C1)CNc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C16H26N4/c1-5-7-20-8-6-14(11-20)10-17-16-9-15(12(2)3)18-13(4)19-16/h5,9,12,14H,1,6-8,10-11H2,2-4H3,(H,17,18,19)
• InChIKey: NNAZBEOOMWQBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-2-methyl-N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}pyrimidin-4-amine
• 别名: N-[(1-allylpyrrolidin-3-yl)methyl]-6-isopropyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3579373
• LogD (pH = 7.4): 1.4874154
• Log P: 2.9424436
• 摩尔折射率: 86.3789 cm^3
• 极化性: 32.18343 Å^3
• 极化表面积: 41.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -2.88
• 极化表面积: 41.05 Å^2