(3R,4R)-3,4-dimethyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 587515
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(=O)c2c(nc(N3CCN(CC3)C)nc2)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C17H27N5O2/c1-12-10-22(11-17(12,3)24)15(23)14-9-18-16(19-13(14)2)21-7-5-20(4)6-8-21/h9,12,24H,5-8,10-11H2,1-4H3/t12-,17+/m1/s1
• InChIKey: OSFQWOACJKGATB-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-{[4-methyl-2-(4-methyl-1-piperazinyl)-5-pyrimidinyl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368806
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5382793
• LogD (pH = 7.4): -0.068591855
• Log P: 0.13104759
• 摩尔折射率: 94.5238 cm^3
• 极化性: 35.2486 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.01
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2