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

• ChemBase编号: 614808
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)CCn1c(=O)[nH]c(=O)cc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H19N5O3/c25-16-7-10-23(19(27)22-16)11-8-17(26)24-9-6-14-15(12-24)21-18(20-14)13-4-2-1-3-5-13/h1-5,7,10H,6,8-9,11-12H2,(H,20,21)(H,22,25,27)
• InChIKey: BJZZEBTZQWNBKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-oxo-3-{2-phenyl-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-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propyl)-3H-pyrimidine-2,4-dione
• 别名: 1-[3-oxo-3-(2-phenyl-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: 9.757504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06851805
• LogD (pH = 7.4): 0.16133809
• Log P: 0.16722402
• 摩尔折射率: 108.7099 cm^3
• 极化性: 37.767094 Å^3
• 极化表面积: 98.4 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: 2
• Log P: 0.17
• LOG S: -3.32
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4