4-(4-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase编号: 697564
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H24N6O2/c1-2-14-9-15(28-26-14)10-23-20-16-7-8-22-11-17(16)24-19(25-20)13-5-3-12(4-6-13)18(21)27/h3-6,15,22H,2,7-11H2,1H3,(H2,21,27)(H,23,24,25)
• InChIKey: LZCRMVITJNRJRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC传统名: 4-(4-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• 别名: 4-(4-{[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.997946
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.27407667
• LogD (pH = 7.4): 1.489137
• Log P: 2.287665
• 摩尔折射率: 118.7217 cm^3
• 极化性: 40.766827 Å^3
• 极化表面积: 114.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.87
• LOG S: -2.72
• 极化表面积: 114.52 Å^2
• 可自由旋转的化学键: 6