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

• ChemBase编号: 604405
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)COCC)CC2)N(C)C
• Canonical SMILES: CCOCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C18H23N5O2/c1-4-25-12-16(24)23-9-7-14-15(11-23)20-17(21-18(14)22(2)3)13-6-5-8-19-10-13/h5-6,8,10H,4,7,9,11-12H2,1-3H3
• InChIKey: KMSQHTLGWLYUAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-ethoxyethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-ethoxyethanone
• 别名: 7-(ethoxyacetyl)-N,N-dimethyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.76254
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5272403
• LogD (pH = 7.4): 1.5490594
• Log P: 1.5493443
• 摩尔折射率: 107.5219 cm^3
• 极化性: 36.798824 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: 1.17
• LOG S: -2.69
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5