(3S,4S)-4-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]-1-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 778437
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: c1(nc(nc(c1CC)C)N)N[C@H]1CN(C[C@@H]1O)C(C)C
• Canonical SMILES: CCc1c(N[C@H]2CN(C[C@@H]2O)C(C)C)nc(nc1C)N
• InChI: InChI=1S/C14H25N5O/c1-5-10-9(4)16-14(15)18-13(10)17-11-6-19(8(2)3)7-12(11)20/h8,11-12,20H,5-7H2,1-4H3,(H3,15,16,17,18)/t11-,12-/m0/s1
• InChIKey: OESHQTDCDHNREJ-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]-1-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]-1-isopropylpyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]-1-isopropylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.177915
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3668315
• LogD (pH = 7.4): -0.35816687
• Log P: 1.1061261
• 摩尔折射率: 82.9599 cm^3
• 极化性: 30.496485 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 1.77
• LOG S: -0.63
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4