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

• ChemBase编号: 469532
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCOc1c(Cl)cccc1C
• Canonical SMILES: Cc1nc(NCCOc2c(C)cccc2Cl)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H23ClN4O/c1-12-4-3-5-15(19)17(12)24-11-10-21-18-14-6-8-20-9-7-16(14)22-13(2)23-18/h3-5,20H,6-11H2,1-2H3,(H,21,22,23)
• InChIKey: GYMWMBKYWNGYKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.357262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0720509
• LogD (pH = 7.4): 1.1751395
• Log P: 3.306152
• 摩尔折射率: 98.987 cm^3
• 极化性: 37.053753 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: 3.78
• LOG S: -3.95
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5