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

• ChemBase编号: 679072
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c12c(ncnc1CCNCC2)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)COCCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H21ClN4O/c18-14-3-1-13(2-4-14)11-23-10-9-20-17-15-5-7-19-8-6-16(15)21-12-22-17/h1-4,12,19H,5-11H2,(H,20,21,22)
• InChIKey: WXOXHLCBUPCOPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.58606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8688382
• LogD (pH = 7.4): 0.23193078
• Log P: 2.3152354
• 摩尔折射率: 94.4253 cm^3
• 极化性: 35.35511 Å^3
• 极化表面积: 59.07 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: 2
• Log P: 2.42
• LOG S: -2.69
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 6