N-methyl-6-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 388115
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1cc(no1)C(C)C)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C20H28N6O2/c1-13(2)17-10-14(28-24-17)11-25-9-6-16-15(12-25)18(23-20(21-3)22-16)19(27)26-7-4-5-8-26/h10,13H,4-9,11-12H2,1-3H3,(H,21,22,23)
• InChIKey: UFDKUFPQWZSDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-[(3-isopropylisoxazol-5-yl)methyl]-N-methyl-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.061825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0636506
• LogD (pH = 7.4): 1.668839
• Log P: 1.6859604
• 摩尔折射率: 109.9024 cm^3
• 极化性: 40.132236 Å^3
• 极化表面积: 87.39 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: 6
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.76
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 5