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

• ChemBase编号: 770578
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(nc(ccn1)C(C)C)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: CC(c1ccnc(n1)N[C@H]1COC[C@@H]1N1CCCC1)C
• InChI: InChI=1S/C15H24N4O/c1-11(2)12-5-6-16-15(17-12)18-13-9-20-10-14(13)19-7-3-4-8-19/h5-6,11,13-14H,3-4,7-10H2,1-2H3,(H,16,17,18)/t13-,14-/m0/s1
• InChIKey: HNGJPJZMXYKCOO-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7314005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63004684
• LogD (pH = 7.4): 1.1409996
• Log P: 1.9016676
• 摩尔折射率: 80.63 cm^3
• 极化性: 30.617723 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -1.84
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4