2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(1R,3R)-3-aminocyclopentyl]acetamide

• ChemBase编号: 817877
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c1(c(nc(nc1C)N)C)CC(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C13H21N5O/c1-7-11(8(2)17-13(15)16-7)6-12(19)18-10-4-3-9(14)5-10/h9-10H,3-6,14H2,1-2H3,(H,18,19)(H2,15,16,17)/t9-,10-/m1/s1
• InChIKey: HDZRHRFCOQXVSI-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(1R,3R)-3-aminocyclopentyl]acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(1R,3R)-3-aminocyclopentyl]acetamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.302555
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.1848254
• LogD (pH = 7.4): -3.4671645
• Log P: -0.99487484
• 摩尔折射率: 74.2748 cm^3
• 极化性: 28.11214 Å^3
• 极化表面积: 106.92 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: 3
• Log P: -1.18
• LOG S: -1.42
• 极化表面积: 106.92 Å^2
• 可自由旋转的化学键: 3