1-(2-amino-4-{[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)but-3-en-1-one

• ChemBase编号: 778768
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: n1c(c2c(nc1N)CCN(C(=O)CC=C)CC2)NCCc1n(cnn1)C
• Canonical SMILES: C=CCC(=O)N1CCc2c(CC1)c(NCCc1nncn1C)nc(n2)N
• InChI: InChI=1S/C17H24N8O/c1-3-4-15(26)25-9-6-12-13(7-10-25)21-17(18)22-16(12)19-8-5-14-23-20-11-24(14)2/h3,11H,1,4-10H2,2H3,(H3,18,19,21,22)
• InChIKey: NDWRTMRNRBRIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-4-{[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)but-3-en-1-one
• IUPAC传统名: 1-(2-amino-4-{[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)but-3-en-1-one
• 别名: 7-but-3-enoyl-N~4~-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.723543
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6334022
• LogD (pH = 7.4): -0.5625312
• Log P: -0.48598137
• 摩尔折射率: 104.1554 cm^3
• 极化性: 36.71823 Å^3
• 极化表面积: 114.85 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: 0.55
• LOG S: -2.27
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 6