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

• ChemBase编号: 562287
• 分子式: C16H20ClN5O
• 平均质量: 333.8159
• 单一同位素质量: 333.13563797
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCOc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)OCCNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C16H20ClN5O/c17-11-1-3-12(4-2-11)23-10-9-20-15-13-5-7-19-8-6-14(13)21-16(18)22-15/h1-4,19H,5-10H2,(H3,18,20,21,22)
• InChIKey: HCWGJYBVNSJRGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.598019
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5602545
• LogD (pH = 7.4): -0.047536783
• Log P: 2.1316473
• 摩尔折射率: 93.9678 cm^3
• 极化性: 34.650654 Å^3
• 极化表面积: 85.09 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: 2.65
• LOG S: -2.89
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 5