(3R,4R)-3-cyclopropyl-4-methyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 782324
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(N2C[C@]([C@@H](C2)C)(C2CC2)O)nc(cc(n1)C)NC
• Canonical SMILES: CNc1cc(C)nc(n1)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C14H22N4O/c1-9-7-18(8-14(9,19)11-4-5-11)13-16-10(2)6-12(15-3)17-13/h6,9,11,19H,4-5,7-8H2,1-3H3,(H,15,16,17)/t9-,14+/m1/s1
• InChIKey: FIEMMTNBELNQQO-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[4-methyl-6-(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): -0.29538307
• LogD (pH = 7.4): 0.9692094
• Log P: 1.4769405
• 摩尔折射率: 77.3026 cm^3
• 极化性: 28.320177 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: 2.67
• LOG S: -3.39
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3