(3R,4R)-3-cyclopropyl-4-methyl-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 689762
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(c2c(c(ncn2)Oc2c(nccc2)C)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: Cc1c(ncnc1N1C[C@H]([C@](C1)(O)C1CC1)C)Oc1cccnc1C
• InChI: InChI=1S/C19H24N4O2/c1-12-9-23(10-19(12,24)15-6-7-15)17-13(2)18(22-11-21-17)25-16-5-4-8-20-14(16)3/h4-5,8,11-12,15,24H,6-7,9-10H2,1-3H3/t12-,19+/m1/s1
• InChIKey: SWFFHVLVIBBIHF-BLVKFPJESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.936817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4486566
• LogD (pH = 7.4): 2.7111897
• Log P: 2.7158701
• 摩尔折射率: 96.6014 cm^3
• 极化性: 36.539505 Å^3
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.45
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 4