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

• ChemBase编号: 603168
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: c1(noc(c1)C(C)C)C(=O)N1Cc2c(C(=O)N3CCCC3)nc(nc2CC1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C20H26N6O3/c1-12(2)16-10-15(24-29-16)18(27)26-9-6-14-13(11-26)17(23-20(21-3)22-14)19(28)25-7-4-5-8-25/h10,12H,4-9,11H2,1-3H3,(H,21,22,23)
• InChIKey: LSAHHZVPSXBOAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-(5-isopropyl-1,2-oxazole-3-carbonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-[(5-isopropylisoxazol-3-yl)carbonyl]-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: 15.846156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2205492
• LogD (pH = 7.4): 1.2205693
• Log P: 1.2205696
• 摩尔折射率: 110.3344 cm^3
• 极化性: 39.751263 Å^3
• 极化表面积: 104.46 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: 6
• 质子供体: 1
• Log P: -1.82
• LOG S: -1.86
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 4