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

• ChemBase编号: 481735
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1nn2c(c1)CN(CCC2)CCC)C
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H26N6O3/c1-3-5-23-6-4-7-24-15(12-23)9-14(21-24)11-19-16(25)8-13-10-20-18(27)22(2)17(13)26/h9-10H,3-8,11-12H2,1-2H3,(H,19,25)(H,20,27)
• InChIKey: NHZYBDOKZGLFKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.563481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7641406
• LogD (pH = 7.4): -2.0268629
• Log P: -0.952271
• 摩尔折射率: 111.7914 cm^3
• 极化性: 38.188095 Å^3
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.1
• 极化表面积: 105.02 Å^2
• 可自由旋转的化学键: 6