7-(3-ethyl-1,2-oxazole-5-carbonyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 383127
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)c3ccncc3)N(C)C)CC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C20H22N6O2/c1-4-14-11-17(28-24-14)20(27)26-10-7-15-16(12-26)22-18(23-19(15)25(2)3)13-5-8-21-9-6-13/h5-6,8-9,11H,4,7,10,12H2,1-3H3
• InChIKey: TUKJCUUPIJVZRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-ethyl-1,2-oxazole-5-carbonyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(3-ethyl-1,2-oxazole-5-carbonyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(3-ethyl-5-isoxazolyl)carbonyl]-N,N-dimethyl-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3195245
• LogD (pH = 7.4): 2.346932
• Log P: 2.347292
• 摩尔折射率: 117.5283 cm^3
• 极化性: 39.566956 Å^3
• 极化表面积: 88.25 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: 0
• Log P: -0.08
• LOG S: -3.2
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4