N2-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 467381
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1c(c(cnc1N[C@H]1CN(C[C@@H]1OC)C(C)C)C)N(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1Nc1ncc(c(n1)N(C)C)C)C(C)C
• InChI: InChI=1S/C15H27N5O/c1-10(2)20-8-12(13(9-20)21-6)17-15-16-7-11(3)14(18-15)19(4)5/h7,10,12-13H,8-9H2,1-6H3,(H,16,17,18)/t12-,13-/m0/s1
• InChIKey: WKWQCFDWCKNISN-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N2-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.274649
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.014526
• LogD (pH = 7.4): 1.1220737
• Log P: 2.1102836
• 摩尔折射率: 88.2468 cm^3
• 极化性: 32.484795 Å^3
• 极化表面积: 53.52 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: 3.05
• LOG S: -2.93
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5