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

• ChemBase编号: 391340
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N3CCCC3)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C)C
• InChI: InChI=1S/C20H27N5O2/c1-13(2)10-15-11-18(27-23-15)20(26)25-9-6-16-17(12-25)21-14(3)22-19(16)24-7-4-5-8-24/h11,13H,4-10,12H2,1-3H3
• InChIKey: LRMTZRYJZROWEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6653132
• LogD (pH = 7.4): 2.838242
• Log P: 2.8409631
• 摩尔折射率: 105.5891 cm^3
• 极化性: 38.60409 Å^3
• 极化表面积: 75.36 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: 0
• Log P: 0.59
• LOG S: -2.4
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4