N-[2-(2-chlorophenoxy)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 716254
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: c12c(ncnc1CCNCC2)NCCOc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1OCCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H19ClN4O/c17-13-3-1-2-4-15(13)22-10-9-19-16-12-5-7-18-8-6-14(12)20-11-21-16/h1-4,11,18H,5-10H2,(H,19,20,21)
• InChIKey: PCLJIZULSGHWFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.549795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9022816
• LogD (pH = 7.4): 0.19848694
• Log P: 2.2817874
• 摩尔折射率: 89.3214 cm^3
• 极化性: 33.527817 Å^3
• 极化表面积: 59.07 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: 2
• Log P: 2.4
• LOG S: -2.57
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5