2-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1-(furan-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 776070
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H27N5O3/c1-14-17(10-20-19(21-14)22(2)3)18(26)24-7-6-23(16(12-24)4-8-25)11-15-5-9-27-13-15/h5,9-10,13,16,25H,4,6-8,11-12H2,1-3H3
• InChIKey: CRCZJCCMHBOTOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1-(furan-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1-(furan-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}-1-(3-furylmethyl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46889198
• LogD (pH = 7.4): 0.3731024
• Log P: 0.40739095
• 摩尔折射率: 104.5642 cm^3
• 极化性: 38.764473 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.26
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 6