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

• ChemBase编号: 703655
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C(C)(C)C)CC2)N(C)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C19H25N5O/c1-19(2,3)18(25)24-11-8-14-15(12-24)21-16(22-17(14)23(4)5)13-6-9-20-10-7-13/h6-7,9-10H,8,11-12H2,1-5H3
• InChIKey: FZOPXSSDTOLQRJ-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]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2,2-dimethylpropan-1-one
• 别名: 7-(2,2-dimethylpropanoyl)-N,N-dimethyl-2-(4-pyridinyl)-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): 3.176884
• LogD (pH = 7.4): 3.2043154
• Log P: 3.2046757
• 摩尔折射率: 110.0223 cm^3
• 极化性: 37.9426 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.2
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3