4,6-dihydroxy-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]pyridine-3-carboxamide

• ChemBase编号: 436659
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(C(=O)NC2c3c(nc(nc3)c3cnccc3)CCC2)c(cc(nc1)O)O
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C19H17N5O3/c25-16-7-17(26)21-10-13(16)19(27)24-15-5-1-4-14-12(15)9-22-18(23-14)11-3-2-6-20-8-11/h2-3,6-10,15H,1,4-5H2,(H,24,27)(H2,21,25,26)
• InChIKey: PAMCHFWRPQZNNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dihydroxy-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]pyridine-3-carboxamide
• IUPAC传统名: 4,6-dihydroxy-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]pyridine-3-carboxamide
• 别名: 4,6-dihydroxy-N-(2-pyridin-3-yl-5,6,7,8-tetrahydroquinazolin-5-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 8.817961
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.2406561
• LogD (pH = 7.4): 2.2337327
• Log P: 2.2498302
• 摩尔折射率: 108.4406 cm^3
• 极化性: 37.242832 Å^3
• 极化表面积: 121.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.12
• LOG S: -3.06
• 极化表面积: 121.12 Å^2
• 可自由旋转的化学键: 3