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

• ChemBase编号: 320827
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CC(C)(C)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)CC(C)(C)C
• InChI: InChI=1S/C20H27N5O/c1-20(2,3)12-17(26)25-11-8-15-16(13-25)22-18(23-19(15)24(4)5)14-6-9-21-10-7-14/h6-7,9-10H,8,11-13H2,1-5H3
• InChIKey: RLYQDRFYCIQTRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3,3-dimethylbutan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3,3-dimethylbutan-1-one
• 别名: 7-(3,3-dimethylbutanoyl)-N,N-dimethyl-2-pyridin-4-yl-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): 3.1396556
• LogD (pH = 7.4): 3.167093
• Log P: 3.1674535
• 摩尔折射率: 114.5715 cm^3
• 极化性: 39.78526 Å^3
• 极化表面积: 62.22 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: 2.32
• LOG S: -3.76
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4