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

• ChemBase编号: 737149
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1c(c2c(nc1NCCOC)CCNCC2)NCc1ncc(nc1)C
• Canonical SMILES: COCCNc1nc(NCc2cnc(cn2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H25N7O/c1-12-9-21-13(10-20-12)11-22-16-14-3-5-18-6-4-15(14)23-17(24-16)19-7-8-25-2/h9-10,18H,3-8,11H2,1-2H3,(H2,19,22,23,24)
• InChIKey: XAYBRVAVNYWHSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(2-methoxyethyl)-N4-[(5-methylpyrazin-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-(2-methoxyethyl)-N4-[(5-methylpyrazin-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-(2-methoxyethyl)-N~4~-[(5-methylpyrazin-2-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: 15.531874
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.9001493
• LogD (pH = 7.4): -2.5292072
• Log P: -0.35974795
• 摩尔折射率: 99.5158 cm^3
• 极化性: 36.458473 Å^3
• 极化表面积: 96.88 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: 3
• Log P: -1.31
• LOG S: -0.89
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 7