N4-{2-[(4-chlorophenyl)methoxy]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 581610
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)COCCNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C17H22ClN5O/c18-13-3-1-12(2-4-13)11-24-10-9-21-16-14-5-7-20-8-6-15(14)22-17(19)23-16/h1-4,20H,5-11H2,(H3,19,21,22,23)
• InChIKey: BCYQFSIHRBARBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{2-[(4-chlorophenyl)methoxy]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-{2-[(4-chlorophenyl)methoxy]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-{2-[(4-chlorobenzyl)oxy]ethyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.598043
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5269208
• LogD (pH = 7.4): -0.014097541
• Log P: 2.1650953
• 摩尔折射率: 99.0717 cm^3
• 极化性: 36.502647 Å^3
• 极化表面积: 85.09 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: 2.53
• LOG S: -2.89
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 6