N2-(2-methoxyethyl)-N4-methyl-N4-[(5-methyl-1H-pyrazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 701102
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: COCCNc1nc2CCNCCc2c(n1)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C17H27N7O/c1-12-10-13(23-22-12)11-24(2)16-14-4-6-18-7-5-15(14)20-17(21-16)19-8-9-25-3/h10,18H,4-9,11H2,1-3H3,(H,22,23)(H,19,20,21)
• InChIKey: JTEQSKBBHNFVMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(2-methoxyethyl)-N4-methyl-N4-[(5-methyl-1H-pyrazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-(2-methoxyethyl)-N4-methyl-N4-[(5-methyl-1H-pyrazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-(2-methoxyethyl)-N~4~-methyl-N~4~-[(5-methyl-1H-pyrazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.444782
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.4103343
• LogD (pH = 7.4): -1.0804657
• Log P: 1.0832378
• 摩尔折射率: 102.31 cm^3
• 极化性: 36.897488 Å^3
• 极化表面积: 90.99 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: 5
• 质子供体: 3
• Log P: 0.37
• LOG S: -1.03
• 极化表面积: 90.99 Å^2
• 可自由旋转的化学键: 7