6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N2,N2-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 762912
• 分子式: C13H22N6
• 平均质量: 262.35398
• 单一同位素质量: 262.19059473
• SMILES: n1c(nc(cc1N1C[C@H](C2CC2)[C@H](C1)N)N)N(C)C
• Canonical SMILES: Nc1cc(nc(n1)N(C)C)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C13H22N6/c1-18(2)13-16-11(15)5-12(17-13)19-6-9(8-3-4-8)10(14)7-19/h5,8-10H,3-4,6-7,14H2,1-2H3,(H2,15,16,17)/t9-,10+/m1/s1
• InChIKey: YZSVAQLGCHGSHH-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N2,N2-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: 6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N2,N2-dimethylpyrimidine-2,4-diamine
• 别名: 6-[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]-N~2~,N~2~-dimethyl-2,4-pyrimidinediamine

理论计算性质

Provided by Chembridge

• Log P: 1.51
• LOG S: -1.4
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 79.1331 cm^3
• 极化性: 28.595148 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9049554
• LogD (pH = 7.4): -1.2225267
• Log P: 1.2030017