[(3R,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 792129
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCOCC2)cc(nc1N)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C15H25N5O2/c1-11-6-14(18-15(16)17-11)20-8-12(13(9-20)10-21)7-19-2-4-22-5-3-19/h6,12-13,21H,2-5,7-10H2,1H3,(H2,16,17,18)/t12-,13-/m1/s1
• InChIKey: SLNZNDIGKDGVMO-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.406735
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.9855323
• LogD (pH = 7.4): -1.3515458
• Log P: -0.4307875
• 摩尔折射率: 87.6476 cm^3
• 极化性: 32.39982 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: 0.29
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4