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

• ChemBase编号: 686425
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1Cc2c(c(nc(n2)C)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N1CCCC1)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N6O3/c1-12-9-25(19(28)22-18(12)27)11-16(26)24-8-5-14-15(10-24)20-13(2)21-17(14)23-6-3-4-7-23/h9H,3-8,10-11H2,1-2H3,(H,22,27,28)
• InChIKey: MKGKPICOIWHVEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001411
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.73124945
• LogD (pH = 7.4): 0.9035528
• Log P: 0.9073567
• 摩尔折射率: 103.8951 cm^3
• 极化性: 38.49606 Å^3
• 极化表面积: 98.74 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: -0.11
• LOG S: -3.22
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 3