5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase编号: 671584
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C(=O)(c1c(nc(N2CCN(CC2)C)nc1)C)N1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1cnc(nc1C)N1CCN(CC1)C
• InChI: InChI=1S/C17H27N5O2/c1-13-15(16(23)22-6-4-5-14(22)12-24-3)11-18-17(19-13)21-9-7-20(2)8-10-21/h11,14H,4-10,12H2,1-3H3/t14-/m1/s1
• InChIKey: BISJGVITYHVNJL-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
• 别名: 5-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1375064
• LogD (pH = 7.4): 0.33206734
• Log P: 0.53163654
• 摩尔折射率: 94.865 cm^3
• 极化性: 35.31942 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 0.21
• LOG S: -3.12
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4