1-{4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 323910
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)c1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)C
• InChI: InChI=1S/C20H26N6O/c1-14(27)25-11-7-17-18(13-25)22-19(15-4-8-21-9-5-15)23-20(17)26-10-6-16(12-26)24(2)3/h4-5,8-9,16H,6-7,10-13H2,1-3H3
• InChIKey: YAGBECRRHDNAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(dimethylamino)pyrrolidin-1-yl]-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 1-(7-acetyl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9241513
• LogD (pH = 7.4): -0.2668616
• Log P: 1.3902378
• 摩尔折射率: 116.9056 cm^3
• 极化性: 40.581867 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.31
• LOG S: -2.92
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3