2-amino-1-[(3R,4S)-3-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}-4-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 344031
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n1c(c(c(nc1N(C)C)C)C)N[C@@H]1[C@H](CN(C(=O)CN)C1)C(C)C
• Canonical SMILES: NCC(=O)N1C[C@@H]([C@H](C1)Nc1nc(nc(c1C)C)N(C)C)C(C)C
• InChI: InChI=1S/C17H30N6O/c1-10(2)13-8-23(15(24)7-18)9-14(13)20-16-11(3)12(4)19-17(21-16)22(5)6/h10,13-14H,7-9,18H2,1-6H3,(H,19,20,21)/t13-,14+/m1/s1
• InChIKey: NFSHDBUYINHEEC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[(3R,4S)-3-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}-4-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-amino-1-[(3R,4S)-3-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}-4-isopropylpyrrolidin-1-yl]ethanone
• 别名: N~4~-[(3R*,4S*)-1-(aminoacetyl)-4-isopropyl-3-pyrrolidinyl]-N~2~,N~2~,5,6-tetramethyl-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 19.244604
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1523564
• LogD (pH = 7.4): -0.15024923
• Log P: 1.0291147
• 摩尔折射率: 99.0195 cm^3
• 极化性: 36.610847 Å^3
• 极化表面积: 87.38 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: 2
• Log P: 2.83
• LOG S: -4.06
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5