1-{7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3-(2,6-dimethylphenoxy)azetidine

• ChemBase编号: 582603
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(c2c3c(CN(C(=O)C4CC4)CC3)ncn2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CC(C1)Oc1c(C)cccc1C)C1CC1
• InChI: InChI=1S/C22H26N4O2/c1-14-4-3-5-15(2)20(14)28-17-10-26(11-17)21-18-8-9-25(22(27)16-6-7-16)12-19(18)23-13-24-21/h3-5,13,16-17H,6-12H2,1-2H3
• InChIKey: LWICCEWNZSZFQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3-(2,6-dimethylphenoxy)azetidine
• IUPAC传统名: 1-{7-cyclopropanecarbonyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3-(2,6-dimethylphenoxy)azetidine
• 别名: 7-(cyclopropylcarbonyl)-4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3642323
• LogD (pH = 7.4): 3.3806062
• Log P: 3.380819
• 摩尔折射率: 108.8007 cm^3
• 极化性: 40.911407 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.98
• LOG S: -3.65
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4