4-{2-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 492725
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)Cc1c(=O)[nH][nH]c(=O)c1)CC2)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N1CCCC1)C)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C18H22N6O3/c1-11-19-14-10-24(16(26)9-12-8-15(25)21-22-18(12)27)7-4-13(14)17(20-11)23-5-2-3-6-23/h8H,2-7,9-10H2,1H3,(H,21,25)(H,22,27)
• InChIKey: SLFCNKNXQKSGCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-{2-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-[2-(2-methyl-4-pyrrolidin-1-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 9.655482
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3498961
• LogD (pH = 7.4): -0.17882961
• Log P: -0.17389043
• 摩尔折射率: 99.8623 cm^3
• 极化性: 36.66671 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.13
• LOG S: -3.1
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 3