2-methyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 751267
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(nc(nc2c1CNC2)C)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: Cc1nc(N[C@H]2COC[C@@H]2N2CCCC2)c2c(n1)CNC2
• InChI: InChI=1S/C15H23N5O/c1-10-17-12-7-16-6-11(12)15(18-10)19-13-8-21-9-14(13)20-4-2-3-5-20/h13-14,16H,2-9H2,1H3,(H,17,18,19)/t13-,14-/m0/s1
• InChIKey: GYKIDVANDFYRON-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.554796
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9195514
• LogD (pH = 7.4): -0.60284114
• Log P: 0.38320413
• 摩尔折射率: 83.1094 cm^3
• 极化性: 31.41114 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -0.64
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 3