(3R,4S)-4-cyclopropyl-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 693037
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: N1(C(=O)c2c(nc(nc2)C)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C14H20N4O/c1-8-11(5-16-9(2)17-8)14(19)18-6-12(10-3-4-10)13(15)7-18/h5,10,12-13H,3-4,6-7,15H2,1-2H3/t12-,13+/m1/s1
• InChIKey: GAYCXAFCRHWHQO-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2287354
• LogD (pH = 7.4): -2.0825942
• Log P: -0.095193654
• 摩尔折射率: 73.0902 cm^3
• 极化性: 27.872192 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.75
• LOG S: -1.77
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 2