3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butan-1-amine

• ChemBase编号: 766961
• 分子式: C11H21N5
• 平均质量: 223.31794
• 单一同位素质量: 223.1796957
• SMILES: c1(n2c(nn1)CCNCC2)C(CC(C)C)N
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)N)C
• InChI: InChI=1S/C11H21N5/c1-8(2)7-9(12)11-15-14-10-3-4-13-5-6-16(10)11/h8-9,13H,3-7,12H2,1-2H3
• InChIKey: ZQAYZYVVJMOYSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butan-1-amine
• IUPAC传统名: 3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butan-1-amine
• 别名: 3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.730316
• LogD (pH = 7.4): -2.5785117
• Log P: -0.16318744
• 摩尔折射率: 65.399 cm^3
• 极化性: 24.998604 Å^3
• 极化表面积: 68.76 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: 4
• 质子供体: 2
• Log P: 0.16
• LOG S: 0.04
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 3