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

• ChemBase编号: 639105
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: n1c(nc(c2c1CCC2)C)CCNCC1(CCNC1)O
• Canonical SMILES: Cc1nc(CCNCC2(O)CCNC2)nc2c1CCC2
• InChI: InChI=1S/C15H24N4O/c1-11-12-3-2-4-13(12)19-14(18-11)5-7-16-9-15(20)6-8-17-10-15/h16-17,20H,2-10H2,1H3
• InChIKey: HBOBPFKACYEGNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.025225
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.6656857
• LogD (pH = 7.4): -3.5904036
• Log P: -0.025927465
• 摩尔折射率: 78.7022 cm^3
• 极化性: 30.699333 Å^3
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.02
• LOG S: -0.23
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 5