2-methyl-6-propyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidin-4-amine

• ChemBase编号: 566866
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(nc(nc(c1)CCC)C)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: CCCc1cc(N[C@H]2COC[C@@H]2N2CCCC2)nc(n1)C
• InChI: InChI=1S/C16H26N4O/c1-3-6-13-9-16(18-12(2)17-13)19-14-10-21-11-15(14)20-7-4-5-8-20/h9,14-15H,3-8,10-11H2,1-2H3,(H,17,18,19)/t14-,15-/m0/s1
• InChIKey: SYVRYRGKPANFEC-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-propyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-6-propyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidin-4-amine
• 别名: 2-methyl-6-propyl-N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.526934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7382061
• LogD (pH = 7.4): 1.2434957
• Log P: 2.2124178
• 摩尔折射率: 85.6484 cm^3
• 极化性: 32.378277 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 3.14
• LOG S: -2.99
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5