N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 848009
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: c1(cc(ncn1)C(C)C)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CC(c1ncnc(c1)N(CCN(C1CCCC1)C)C)C
• InChI: InChI=1S/C16H28N4/c1-13(2)15-11-16(18-12-17-15)20(4)10-9-19(3)14-7-5-6-8-14/h11-14H,5-10H2,1-4H3
• InChIKey: WMVTZMRQRIYESU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-{2-[cyclopentyl(methyl)amino]ethyl}-6-isopropyl-N-methylpyrimidin-4-amine
• 别名: N-cyclopentyl-N'-(6-isopropylpyrimidin-4-yl)-N,N'-dimethylethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25241235
• LogD (pH = 7.4): 1.2559308
• Log P: 3.5004756
• 摩尔折射率: 85.6896 cm^3
• 极化性: 32.49904 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.56
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6