7-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-2-methyl-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 535095
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c1(nnn(c1)CCN)C(=O)N1CCc2c(nc(nc2CC1)C)NCC=C
• Canonical SMILES: C=CCNc1nc(C)nc2c1CCN(CC2)C(=O)c1nnn(c1)CCN
• InChI: InChI=1S/C17H24N8O/c1-3-7-19-16-13-4-8-24(9-5-14(13)20-12(2)21-16)17(26)15-11-25(10-6-18)23-22-15/h3,11H,1,4-10,18H2,2H3,(H,19,20,21)
• InChIKey: XVJKHQUUYZHJJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-2-methyl-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-2-methyl-N-(prop-2-en-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-allyl-7-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.104588
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.3047638
• LogD (pH = 7.4): -1.9484918
• Log P: 0.25251547
• 摩尔折射率: 112.8261 cm^3
• 极化性: 36.890503 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: 6
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.24
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 6