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

• ChemBase编号: 657947
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(c2nc(ccn2)NC)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: CNc1ccnc(n1)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C14H22N4O/c1-10-8-18(9-14(10,19)11-4-3-5-11)13-16-7-6-12(15-2)17-13/h6-7,10-11,19H,3-5,8-9H2,1-2H3,(H,15,16,17)/t10-,14+/m1/s1
• InChIKey: RWFCQLOEMWCNMS-YGRLFVJLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9340315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5751258
• LogD (pH = 7.4): 1.6402762
• Log P: 1.7901391
• 摩尔折射率: 77.3121 cm^3
• 极化性: 28.396902 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: 2.78
• LOG S: -3.49
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3