(2S,4S)-4-amino-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 502006
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: N1(c2c3c(ncn2)CCC3)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1c1ncnc2c1CCC2)N)CC
• InChI: InChI=1S/C16H25N5O/c1-3-20(4-2)16(22)14-8-11(17)9-21(14)15-12-6-5-7-13(12)18-10-19-15/h10-11,14H,3-9,17H2,1-2H3/t11-,14-/m0/s1
• InChIKey: IYKDPKITFSVAAY-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.455837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4331086
• LogD (pH = 7.4): -1.3221841
• Log P: 0.82902145
• 摩尔折射率: 87.3809 cm^3
• 极化性: 32.90057 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.73
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4