2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 523368
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1c(c2c(nc1CC1Cc3c(OC1)cc(cc3)OC)CCC2)NC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C19H23N3O2/c1-20-19-15-4-3-5-16(15)21-18(22-19)9-12-8-13-6-7-14(23-2)10-17(13)24-11-12/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,20,21,22)
• InChIKey: ZLPHTPSCBZCIOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: 2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: 2-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4422078
• LogD (pH = 7.4): 3.3242178
• Log P: 3.3639503
• 摩尔折射率: 95.3007 cm^3
• 极化性: 35.427708 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.07
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4