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

• ChemBase编号: 317082
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)COC(C)C)CC2)N(C)C
• Canonical SMILES: CC(OCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)C
• InChI: InChI=1S/C19H25N5O2/c1-13(2)26-12-17(25)24-10-7-15-16(11-24)21-18(22-19(15)23(3)4)14-5-8-20-9-6-14/h5-6,8-9,13H,7,10-12H2,1-4H3
• InChIKey: GVBZVBMIIIEOIR-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-(propan-2-yloxy)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-isopropoxyethanone
• 别名: 7-(isopropoxyacetyl)-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

• Acid pKa: 19.749876
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.932058
• LogD (pH = 7.4): 1.9594786
• Log P: 1.9598389
• 摩尔折射率: 111.9407 cm^3
• 极化性: 38.63686 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.93
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5