N-(1,4-dioxan-2-ylmethyl)-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 655967
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCC1OCCOC1
• Canonical SMILES: CCOCc1nc(NCC2COCCO2)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H26N4O3/c1-2-21-11-15-19-14-4-6-17-5-3-13(14)16(20-15)18-9-12-10-22-7-8-23-12/h12,17H,2-11H2,1H3,(H,18,19,20)
• InChIKey: OYWLVTVANWRBOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.9645
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8650796
• LogD (pH = 7.4): -1.665466
• Log P: 0.4127811
• 摩尔折射率: 89.579 cm^3
• 极化性: 33.791527 Å^3
• 极化表面积: 77.53 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: 6
• 质子供体: 2
• Log P: 0.21
• LOG S: -0.72
• 极化表面积: 77.53 Å^2
• 可自由旋转的化学键: 6