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

• ChemBase编号: 556697
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H22N6O3/c1-11-18-13-10-23(7-4-12(13)16(19-11)21(2)3)15(25)6-9-22-8-5-14(24)20-17(22)26/h5,8H,4,6-7,9-10H2,1-3H3,(H,20,24,26)
• InChIKey: XPRKNMBSQKZMJU-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}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17951609
• LogD (pH = 7.4): 0.3694212
• Log P: 0.3743747
• 摩尔折射率: 96.6964 cm^3
• 极化性: 35.550587 Å^3
• 极化表面积: 98.74 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: 5
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.4
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 4