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

• ChemBase编号: 764729
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(C(=O)C2ON=C(C2)C(C)C)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C20H28N6O3/c1-12(2)15-10-16(29-24-15)18(27)26-9-6-14-13(11-26)17(23-20(21-3)22-14)19(28)25-7-4-5-8-25/h12,16H,4-11H2,1-3H3,(H,21,22,23)
• InChIKey: UFMCOHPTWIQSCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-[(3-isopropyl-4,5-dihydroisoxazol-5-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: 15.222019
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1165144
• LogD (pH = 7.4): 1.117796
• Log P: 1.1178124
• 摩尔折射率: 109.4753 cm^3
• 极化性: 40.652893 Å^3
• 极化表面积: 100.02 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: -0.16
• LOG S: -3.29
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 4