2,7-dimethyl-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 647383
• 分子式: C14H21N7
• 平均质量: 287.36344
• 单一同位素质量: 287.18584371
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)NCc1nnc([nH]1)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCc1nnc([nH]1)C)C
• InChI: InChI=1S/C14H21N7/c1-9-16-12-5-7-21(3)6-4-11(12)14(18-9)15-8-13-17-10(2)19-20-13/h4-8H2,1-3H3,(H,15,16,18)(H,17,19,20)
• InChIKey: KWDLMJCMPDLFBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.333106
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7858953
• LogD (pH = 7.4): -0.944331
• Log P: -0.085906975
• 摩尔折射率: 85.4348 cm^3
• 极化性: 30.435247 Å^3
• 极化表面积: 82.62 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: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -1.46
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 3