N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 355826
• 分子式: C16H23ClN6O
• 平均质量: 350.84642
• 单一同位素质量: 350.16218707
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCCn1ncc(c1)Cl
• Canonical SMILES: CCOCc1nc(NCCn2ncc(c2)Cl)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H23ClN6O/c1-2-24-11-15-21-14-4-6-18-5-3-13(14)16(22-15)19-7-8-23-10-12(17)9-20-23/h9-10,18H,2-8,11H2,1H3,(H,19,21,22)
• InChIKey: VKHIZSAEZPJMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(4-chloropyrazol-1-yl)ethyl]-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.75302
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8125643
• LogD (pH = 7.4): -0.6131176
• Log P: 1.4653705
• 摩尔折射率: 107.588 cm^3
• 极化性: 35.84004 Å^3
• 极化表面积: 76.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.19
• 极化表面积: 76.89 Å^2
• 可自由旋转的化学键: 7