6-methyl-3-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 388779
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N3CCCC3)CC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1CCCC1)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C19H23N5O2/c1-12-5-6-15(18(25)20-12)19(26)24-10-7-14-16(11-24)21-13(2)22-17(14)23-8-3-4-9-23/h5-6H,3-4,7-11H2,1-2H3,(H,20,25)
• InChIKey: HOAKHJSUVDTJCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.2764486
• 摩尔折射率: 102.5261 cm^3
• 极化性: 36.98547 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.751317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1006395
• LogD (pH = 7.4): 1.273549

Provided by Chembridge

• Log P: -0.26
• LOG S: -2.87
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1