4-[3-(2-ethylphenoxy)azetidin-1-yl]-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine

• ChemBase编号: 725935
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(N2CC(C2)Oc2c(CC)cccc2)c2c(nc1N(C)C)CNCC2
• Canonical SMILES: CCc1ccccc1OC1CN(C1)c1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C20H27N5O/c1-4-14-7-5-6-8-18(14)26-15-12-25(13-15)19-16-9-10-21-11-17(16)22-20(23-19)24(2)3/h5-8,15,21H,4,9-13H2,1-3H3
• InChIKey: YQTOEBVEUNHVGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-ethylphenoxy)azetidin-1-yl]-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 4-[3-(2-ethylphenoxy)azetidin-1-yl]-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• 别名: 4-[3-(2-ethylphenoxy)azetidin-1-yl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.23
• 极化表面积: 53.52 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3850288
• LogD (pH = 7.4): 3.1083164
• Log P: 3.7090578
• 摩尔折射率: 105.77 cm^3
• 极化性: 39.40974 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5