2-methyl-6-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 558959
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: N1=C(C(=O)N2Cc3c(c(N4CCOCC4)ncn3)CC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C17H22N6O3/c1-21-15(24)3-2-13(20-21)17(25)23-5-4-12-14(10-23)18-11-19-16(12)22-6-8-26-9-7-22/h11H,2-10H2,1H3
• InChIKey: XCKQQWUFQRBSAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4,5-dihydropyridazin-3-one
• 别名: 2-methyl-6-[(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)carbonyl]-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.20911571
• LogD (pH = 7.4): -0.19251171
• Log P: -0.19229576
• 摩尔折射率: 95.5555 cm^3
• 极化性: 35.360435 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.22
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 2