(1R,3R)-N1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}cyclopentane-1,3-diamine

• ChemBase编号: 744876
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(c2c(nc(cc2C)C)ncn1)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)Nc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C14H19N5/c1-8-5-9(2)18-13-12(8)14(17-7-16-13)19-11-4-3-10(15)6-11/h5,7,10-11H,3-4,6,15H2,1-2H3,(H,16,17,18,19)/t10-,11-/m1/s1
• InChIKey: VWDJZIVXDSUXDL-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R)-N1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}cyclopentane-1,3-diamine
• IUPAC传统名: (1R,3R)-N1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}cyclopentane-1,3-diamine
• 别名: (1R*,3R*)-N-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)cyclopentane-1,3-diamine

理论计算性质

JChem

• Acid pKa: 18.18606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9981356
• LogD (pH = 7.4): -1.4727384
• Log P: 1.0327294
• 摩尔折射率: 78.053 cm^3
• 极化性: 29.156565 Å^3
• 极化表面积: 76.72 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: 2
• Log P: 0.77
• LOG S: -0.73
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 2