2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]acetamide

• ChemBase编号: 607411
• 分子式: C18H20N6O4
• 平均质量: 384.3892
• 单一同位素质量: 384.15460315
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)Cc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C18H20N6O4/c1-23-12-3-2-4-13(24-5-7-28-8-6-24)15(12)16(22-23)20-14(25)9-11-10-19-18(27)21-17(11)26/h2-4,10H,5-9H2,1H3,(H,20,22,25)(H2,19,21,26,27)
• InChIKey: OHHMTVGQIHWRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]acetamide
• 别名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.66024
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.029584859
• LogD (pH = 7.4): 0.027277073
• Log P: 0.029627161
• 摩尔折射率: 113.9178 cm^3
• 极化性: 38.620697 Å^3
• 极化表面积: 117.59 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: 3
• Log P: 0.25
• LOG S: -3.53
• 极化表面积: 125.11 Å^2
• 可自由旋转的化学键: 4