N4-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 521305
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: Nc1nc(NCCC2COc3c(O2)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H23N5O2/c19-18-22-14-7-9-20-8-6-13(14)17(23-18)21-10-5-12-11-24-15-3-1-2-4-16(15)25-12/h1-4,12,20H,5-11H2,(H3,19,21,22,23)
• InChIKey: YELQKBASNCUIGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.600925
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.386927
• LogD (pH = 7.4): -0.86210716
• Log P: 1.3181334
• 摩尔折射率: 98.1928 cm^3
• 极化性: 36.415596 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.05
• LOG S: -2.43
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 4