N-{[1-(dimethylamino)cyclopentyl]methyl}-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 323167
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1c(ncnc1C(C)C)NCC1(N(C)C)CCCC1
• Canonical SMILES: CN(C1(CCCC1)CNc1ncnc(c1)C(C)C)C
• InChI: InChI=1S/C15H26N4/c1-12(2)13-9-14(18-11-17-13)16-10-15(19(3)4)7-5-6-8-15/h9,11-12H,5-8,10H2,1-4H3,(H,16,17,18)
• InChIKey: JIWMVOGGSJQWKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclopentyl]methyl}-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-{[1-(dimethylamino)cyclopentyl]methyl}-6-isopropylpyrimidin-4-amine
• 别名: N-{[1-(dimethylamino)cyclopentyl]methyl}-6-isopropylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.573816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0116556
• LogD (pH = 7.4): 0.52441406
• Log P: 2.7889786
• 摩尔折射率: 81.3444 cm^3
• 极化性: 30.655205 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -2.67
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5