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

• ChemBase编号: 614620
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)Cc1c(=O)[nH]c(nc1)C)CC2)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N1CCCC1)C)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H24N6O2/c1-12-20-10-14(19(27)23-12)9-17(26)25-8-5-15-16(11-25)21-13(2)22-18(15)24-6-3-4-7-24/h10H,3-9,11H2,1-2H3,(H,20,23,27)
• InChIKey: PRIWFOFBWZXUHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.235187
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.504871
• LogD (pH = 7.4): 0.6725721
• Log P: 0.68105525
• 摩尔折射率: 102.5606 cm^3
• 极化性: 37.972233 Å^3
• 极化表面积: 90.79 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: 1
• Log P: -0.06
• LOG S: -3.15
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3