2-{4-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 415917
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)c1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C20H29N5O2/c1-14-6-7-16(27-14)13-24-9-10-25(12-15(24)8-11-26)20-22-18-5-3-4-17(18)19(21-2)23-20/h6-7,15,26H,3-5,8-13H2,1-2H3,(H,21,22,23)
• InChIKey: DCXDFNMOXGRJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.92172
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6434352
• LogD (pH = 7.4): 1.7522353
• Log P: 2.046428
• 摩尔折射率: 109.0928 cm^3
• 极化性: 39.83691 Å^3
• 极化表面积: 77.66 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: 5
• 质子供体: 2
• Log P: 3.6
• LOG S: -3.98
• 极化表面积: 77.66 Å^2
• 可自由旋转的化学键: 6