1-(2-methoxy-4-{[(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)amino]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 483924
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: n1c(nc(c2c1CCC2)C)CCNCc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCc2nc(C)c3c(n2)CCC3)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C25H38N4O3/c1-17(2)29(4)15-20(30)16-32-23-10-9-19(13-24(23)31-5)14-26-12-11-25-27-18(3)21-7-6-8-22(21)28-25/h9-10,13,17,20,26,30H,6-8,11-12,14-16H2,1-5H3
• InChIKey: VSTNILBDRXZJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-{[(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)amino]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-4-{[(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079111
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.8062584
• LogD (pH = 7.4): -0.8212123
• Log P: 2.7712932
• 摩尔折射率: 127.9173 cm^3
• 极化性: 49.73916 Å^3
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.78
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 10