5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 698308
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C15H23N5O/c1-9-11(6-17-15(18-9)19(2)3)14(21)20-7-12(10-4-5-10)13(16)8-20/h6,10,12-13H,4-5,7-8,16H2,1-3H3/t12-,13+/m1/s1
• InChIKey: ATSQICGOJGBWFS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.815612
• LogD (pH = 7.4): -1.810157
• Log P: 0.1643314
• 摩尔折射率: 82.8404 cm^3
• 极化性: 30.932993 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.63
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3