N4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 744141
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: c1(nc(nc2c1CCNCC2)N)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: Nc1nc(NC2CCN(CC2)Cc2ccccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H27N7/c20-19-24-17-5-10-21-9-4-16(17)18(25-19)23-14-6-11-26(12-7-14)13-15-3-1-2-8-22-15/h1-3,8,14,21H,4-7,9-13H2,(H3,20,23,24,25)
• InChIKey: CWUWSKYNWGFKTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.59664
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.941727
• LogD (pH = 7.4): -1.9153528
• Log P: 0.49863186
• 摩尔折射率: 105.9954 cm^3
• 极化性: 39.36078 Å^3
• 极化表面积: 91.99 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: 0.56
• LOG S: 0.05
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 4