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

• ChemBase编号: 486304
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CNc1nc(N)nc3c1CCNCC3)cccc2
• InChI: InChI=1S/C20H23N5O/c1-26-18-7-6-13-4-2-3-5-14(13)16(18)12-23-19-15-8-10-22-11-9-17(15)24-20(21)25-19/h2-7,22H,8-12H2,1H3,(H3,21,23,24,25)
• InChIKey: BJHKROZNLDQGIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.589453
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2393799
• LogD (pH = 7.4): 0.2618108
• Log P: 2.4398317
• 摩尔折射率: 106.1368 cm^3
• 极化性: 40.290638 Å^3
• 极化表面积: 85.09 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: 4
• 质子供体: 3
• Log P: 2.92
• LOG S: -3.23
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 4