2-methyl-5-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 502655
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1cc3nc([nH]c3cc1)C)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C20H22N6O2/c1-13-23-16-3-2-14(10-17(16)24-13)20(27)26-5-4-15-18(11-26)21-12-22-19(15)25-6-8-28-9-7-25/h2-3,10,12H,4-9,11H2,1H3,(H,23,24)
• InChIKey: AWNZIXZPNTXUQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-1,3-benzodiazole
• 别名: 7-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.200756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7900495
• LogD (pH = 7.4): 1.0815644
• Log P: 1.0868852
• 摩尔折射率: 106.1619 cm^3
• 极化性: 40.3054 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.99
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 2