1-{4-[(dicyclopropylmethyl)amino]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 543002
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)NC(C1CC1)C1CC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC(C1CC1)C1CC1)c1cccnc1
• InChI: InChI=1S/C21H25N5O/c1-13(27)26-10-8-17-18(12-26)23-20(16-3-2-9-22-11-16)25-21(17)24-19(14-4-5-14)15-6-7-15/h2-3,9,11,14-15,19H,4-8,10,12H2,1H3,(H,23,24,25)
• InChIKey: HTXOPSFIGDXRHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dicyclopropylmethyl)amino]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(dicyclopropylmethyl)amino]-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-N-(dicyclopropylmethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.743202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3279274
• LogD (pH = 7.4): 2.3506706
• Log P: 2.350968
• 摩尔折射率: 115.6393 cm^3
• 极化性: 40.169975 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.24
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5