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

• ChemBase编号: 561164
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C14H22N4O/c1-9-7-18(8-14(9,2)19)13-16-11-6-4-5-10(11)12(15-3)17-13/h9,19H,4-8H2,1-3H3,(H,15,16,17)/t9-,14+/m1/s1
• InChIKey: YUEVNIYKLHFRON-OTYXRUKQSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.65

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.3689995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2589176
• LogD (pH = 7.4): 1.5718645
• Log P: 1.8034025
• 摩尔折射率: 77.9751 cm^3
• 极化性: 28.24313 Å^3
• 极化表面积: 61.28 Å^2