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

• ChemBase编号: 694156
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCCN1Cc2c(C1)cccc2
• Canonical SMILES: Nc1nc(NCCCN2Cc3c(C2)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H26N6/c20-19-23-17-7-10-21-9-6-16(17)18(24-19)22-8-3-11-25-12-14-4-1-2-5-15(14)13-25/h1-2,4-5,21H,3,6-13H2,(H3,20,22,23,24)
• InChIKey: MVOXEVJDZAIUEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.60099
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.617321
• LogD (pH = 7.4): -1.3474903
• Log P: 1.4378579
• 摩尔折射率: 104.6625 cm^3
• 极化性: 38.417076 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.84
• LOG S: -2.23
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 5