1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 761640
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)Cc1onc(c1)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)Cc1onc(c1)C
• InChI: InChI=1S/C20H22N6O2/c1-13-10-15(28-24-13)11-18(27)26-9-6-16-17(12-26)22-19(23-20(16)25(2)3)14-4-7-21-8-5-14/h4-5,7-8,10H,6,9,11-12H2,1-3H3
• InChIKey: PMNVIVUVEXXRKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: N,N-dimethyl-7-[(3-methyl-5-isoxazolyl)acetyl]-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): 1.7469933
• LogD (pH = 7.4): 1.7744492
• Log P: 1.77481
• 摩尔折射率: 116.9528 cm^3
• 极化性: 39.7686 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: 0.61
• LOG S: -2.48
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4