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

• ChemBase编号: 772576
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)COC)CC2)N(C)C
• Canonical SMILES: COCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C17H21N5O2/c1-21(2)17-13-6-9-22(15(23)11-24-3)10-14(13)19-16(20-17)12-4-7-18-8-5-12/h4-5,7-8H,6,9-11H2,1-3H3
• InChIKey: AOPKIRRVPHEXRS-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-methoxyethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-methoxyethanone
• 别名: 7-(methoxyacetyl)-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

• 极化性: 34.95804 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.775171
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1717767
• LogD (pH = 7.4): 1.1992
• Log P: 1.1995603
• 摩尔折射率: 102.7733 cm^3

Provided by Chembridge

• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.98