(3R,4R)-3-cyclopropyl-4-methyl-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 527599
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C16H24N4O/c1-10-8-20(9-16(10,21)11-6-7-11)15-18-13-5-3-4-12(13)14(17-2)19-15/h10-11,21H,3-9H2,1-2H3,(H,17,18,19)/t10-,16+/m1/s1
• InChIKey: CFJWEEFKGCETGA-HWPZZCPQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.934
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.68281543
• LogD (pH = 7.4): 1.9957236
• Log P: 2.227172
• 摩尔折射率: 85.1685 cm^3
• 极化性: 31.195868 Å^3
• 极化表面积: 61.28 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: 3
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.16
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3