N4-[4-(pyridin-2-yl)butyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 649854
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCCCc1ncccc1
• Canonical SMILES: Nc1nc(NCCCCc2ccccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H24N6/c18-17-22-15-8-12-19-11-7-14(15)16(23-17)21-10-4-2-6-13-5-1-3-9-20-13/h1,3,5,9,19H,2,4,6-8,10-12H2,(H3,18,21,22,23)
• InChIKey: CPHSQRADUROXDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[4-(pyridin-2-yl)butyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[4-(pyridin-2-yl)butyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(4-pyridin-2-ylbutyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.601051
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.596199
• LogD (pH = 7.4): -0.7447351
• Log P: 1.4420683
• 摩尔折射率: 94.5997 cm^3
• 极化性: 34.80544 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.8
• LOG S: -0.71
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6