5-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 338458
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: N1(C(=O)c2cnc(nc2)NC)C[C@@H]([C@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)C(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C15H25N5O/c1-5-6-11-9-20(10-13(11)19(3)4)14(21)12-7-17-15(16-2)18-8-12/h7-8,11,13H,5-6,9-10H2,1-4H3,(H,16,17,18)/t11-,13-/m0/s1
• InChIKey: ZBVPXGXCQBVCQS-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-N-methylpyrimidin-2-amine
• 别名: 5-{[(3R*,4S*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]carbonyl}-N-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.817468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3919003
• LogD (pH = 7.4): -0.8236525
• Log P: 0.8345993
• 摩尔折射率: 85.938 cm^3
• 极化性: 31.732695 Å^3
• 极化表面积: 61.36 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: -0.36
• LOG S: -2.33
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5