(3R,4R)-3-cyclopropyl-4-methyl-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 439169
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: N1(c2nc(ccn2)NC)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CNc1ccnc(n1)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C13H20N4O/c1-9-7-17(8-13(9,18)10-3-4-10)12-15-6-5-11(14-2)16-12/h5-6,9-10,18H,3-4,7-8H2,1-2H3,(H,14,15,16)/t9-,13+/m1/s1
• InChIKey: GDOXTJWQXXQHAG-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[4-(methylamino)-2-pyrimidinyl]-3-pyrrolidinol

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): 0.13055718
• LogD (pH = 7.4): 1.1957076
• Log P: 1.3455704
• 摩尔折射率: 72.7111 cm^3
• 极化性: 26.559267 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: 2.21
• LOG S: -2.9
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3