1-{3-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 723703
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12c(nc(nc1CN(C(=O)CCn1c(=O)cccc1C)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H25N5O2/c1-13-6-5-7-18(26)24(13)11-9-17(25)23-10-8-15-16(12-23)20-14(2)21-19(15)22(3)4/h5-7H,8-12H2,1-4H3
• InChIKey: JSZQNEVCATVBSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1250304
• LogD (pH = 7.4): 1.3166591
• Log P: 1.3197445
• 摩尔折射率: 104.5915 cm^3
• 极化性: 37.707073 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.43
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4