1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase编号: 652122
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(nc2c1cccc2)CC)CCC(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: CCc1nc2c(n1CCC(=O)N1CCc3c(C1)ncnc3N(C)C)cccc2
• InChI: InChI=1S/C21H26N6O/c1-4-19-24-16-7-5-6-8-18(16)27(19)12-10-20(28)26-11-9-15-17(13-26)22-14-23-21(15)25(2)3/h5-8,14H,4,9-13H2,1-3H3
• InChIKey: XYXVFDZTMMCMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(2-ethyl-1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(2-ethyl-1,3-benzodiazol-1-yl)propan-1-one
• 别名: 7-[3-(2-ethyl-1H-benzimidazol-1-yl)propanoyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6670575
• LogD (pH = 7.4): 2.2687914
• Log P: 2.2870107
• 摩尔折射率: 110.1388 cm^3
• 极化性: 42.393917 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.17
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5