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

• ChemBase编号: 738867
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)NC(Cc1nccnc1)C
• Canonical SMILES: COCCNc1nc(NC(Cc2cnccn2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H27N7O/c1-13(11-14-12-20-7-8-21-14)23-17-15-3-5-19-6-4-16(15)24-18(25-17)22-9-10-26-2/h7-8,12-13,19H,3-6,9-11H2,1-2H3,(H2,22,23,24,25)
• InChIKey: PHBZIONXDGKTSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.86
• LOG S: -1.37
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 3
• LogD (pH = 5.5): -3.391993
• LogD (pH = 7.4): -2.008052
• Log P: 0.16246963
• 摩尔折射率: 104.0425 cm^3
• 极化性: 38.297905 Å^3
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.535457
• 质子受体: 8