1-{3-oxo-3-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 860922
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)CCn1c(=O)[nH]c(=O)cc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H18N6O3/c25-15-4-8-23(18(27)22-15)9-5-16(26)24-7-3-13-14(11-24)21-17(20-13)12-2-1-6-19-10-12/h1-2,4,6,8,10H,3,5,7,9,11H2,(H,20,21)(H,22,25,27)
• InChIKey: KWKARCXLJSPKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-3-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-oxo-3-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}-3H-pyrimidine-2,4-dione
• 别名: 1-[3-oxo-3-(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.753222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2194946
• LogD (pH = 7.4): -1.0549359
• Log P: -1.0504484
• 摩尔折射率: 106.553 cm^3
• 极化性: 36.900696 Å^3
• 极化表面积: 111.29 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: 2
• Log P: -0.9
• LOG S: -2.41
• 极化表面积: 116.74 Å^2
• 可自由旋转的化学键: 4