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

• ChemBase编号: 708754
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)COCCCC)CC2)N(C)C
• Canonical SMILES: CCCCOCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C20H27N5O2/c1-4-5-12-27-14-18(26)25-11-8-16-17(13-25)22-19(23-20(16)24(2)3)15-6-9-21-10-7-15/h6-7,9-10H,4-5,8,11-14H2,1-3H3
• InChIKey: OOQVLIIZNAXGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butoxy-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-butoxy-1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-(butoxyacetyl)-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: 19.762058
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4350224
• LogD (pH = 7.4): 2.4624324
• Log P: 2.4627926
• 摩尔折射率: 116.6469 cm^3
• 极化性: 40.477196 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.64
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7