N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 660639
• 分子式: C17H25N7O3
• 平均质量: 375.4255
• 单一同位素质量: 375.2018877
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)Cn1c(=O)[nH]c(=O)c(c1)C)C(C)C
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NC(c1nnc2n1CCNCC2)C(C)C
• InChI: InChI=1S/C17H25N7O3/c1-10(2)14(15-22-21-12-4-5-18-6-7-24(12)15)19-13(25)9-23-8-11(3)16(26)20-17(23)27/h8,10,14,18H,4-7,9H2,1-3H3,(H,19,25)(H,20,26,27)
• InChIKey: QYKFIDMBFLAYQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.036299
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.274614
• LogD (pH = 7.4): -2.7902377
• Log P: -1.5581248
• 摩尔折射率: 98.8288 cm^3
• 极化性: 37.282646 Å^3
• 极化表面积: 121.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.97
• LOG S: -2.42
• 极化表面积: 126.7 Å^2
• 可自由旋转的化学键: 5