4-[3-(morpholin-4-ylmethyl)phenyl]-5H,6H,7H-cyclopenta[d]pyrimidin-2-amine

• ChemBase编号: 860636
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(nc(nc2c1CCC2)N)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: Nc1nc2CCCc2c(n1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H22N4O/c19-18-20-16-6-2-5-15(16)17(21-18)14-4-1-3-13(11-14)12-22-7-9-23-10-8-22/h1,3-4,11H,2,5-10,12H2,(H2,19,20,21)
• InChIKey: MRWRISVYGHAKFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(morpholin-4-ylmethyl)phenyl]-5H,6H,7H-cyclopenta[d]pyrimidin-2-amine
• IUPAC传统名: 4-[3-(morpholin-4-ylmethyl)phenyl]-5H,6H,7H-cyclopenta[d]pyrimidin-2-amine
• 别名: 4-[3-(morpholin-4-ylmethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.97

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.408854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99808174
• LogD (pH = 7.4): 2.3901896
• Log P: 2.537169
• 摩尔折射率: 92.2075 cm^3
• 极化性: 35.97623 Å^3
• 极化表面积: 64.27 Å^2