N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 600399
• 分子式: C19H24N6O4
• 平均质量: 400.43166
• 单一同位素质量: 400.18590328
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NC1c2c(nc(nc2)N2CCOCC2)CC(C1)(C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C19H24N6O4/c1-19(2)8-13(21-16(27)12-7-15(26)24-18(28)23-12)11-10-20-17(22-14(11)9-19)25-3-5-29-6-4-25/h7,10,13H,3-6,8-9H2,1-2H3,(H,21,27)(H2,23,24,26,28)
• InChIKey: JDVKUJBLHDTQFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-(7,7-dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.8177
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.0031794722
• LogD (pH = 7.4): -0.008024789
• Log P: 0.008136221
• 摩尔折射率: 105.5012 cm^3
• 极化性: 39.23513 Å^3
• 极化表面积: 125.55 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: 6
• 质子供体: 3
• Log P: 0.3
• LOG S: -3.69
• 极化表面积: 133.07 Å^2
• 可自由旋转的化学键: 3