7-{3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanoyl}-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 522041
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CCn1c(nc3c1cccc3)CO)CC2
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CCc3c(C1)nc([nH]c3=O)C)cccc2
• InChI: InChI=1S/C19H21N5O3/c1-12-20-15-10-23(8-6-13(15)19(27)21-12)18(26)7-9-24-16-5-3-2-4-14(16)22-17(24)11-25/h2-5,25H,6-11H2,1H3,(H,20,21,27)
• InChIKey: LVCSHELIMRHNFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanoyl}-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-{3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propanoyl}-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanoyl}-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.81899893
• LogD (pH = 7.4): -0.77534074
• Log P: -0.76892424
• 摩尔折射率: 99.4844 cm^3
• 极化性: 38.812828 Å^3
• 极化表面积: 99.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.72
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4