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

• ChemBase编号: 659724
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCc2c(ncnc2CC1)NCCOC
• Canonical SMILES: COCCNc1ncnc2c1CCN(CC2)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H25N7O2/c1-12-21-15(23-22-12)3-4-16(25)24-8-5-13-14(6-9-24)19-11-20-17(13)18-7-10-26-2/h11H,3-10H2,1-2H3,(H,18,19,20)(H,21,22,23)
• InChIKey: PGSLBFOVWXRXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[(2-methoxyethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: N-(2-methoxyethyl)-7-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 9.131269
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.0662668
• LogD (pH = 7.4): -0.018632054
• Log P: -0.010116592
• 摩尔折射率: 100.808 cm^3
• 极化性: 36.60101 Å^3
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.83
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 7