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

• ChemBase编号: 417891
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: C(=O)(c1c(nc(N2CCN(CC2)C)nc1)C)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cnc(nc1C)N1CCN(CC1)C)C
• InChI: InChI=1S/C18H30N6O2/c1-14-15(11-19-17(20-14)23-9-7-22(4)8-10-23)16(25)24-6-5-18(26,13-24)12-21(2)3/h11,26H,5-10,12-13H2,1-4H3
• InChIKey: RMJKEYATAQQWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]carbonyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.982713
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.551796
• LogD (pH = 7.4): -2.484188
• Log P: -0.6864394
• 摩尔折射率: 103.3779 cm^3
• 极化性: 38.613735 Å^3
• 极化表面积: 76.04 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: 6
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.42
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4