2-(ethoxymethyl)-N-{1-oxaspiro[4.4]nonan-3-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 571730
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NC1CC2(OC1)CCCC2
• Canonical SMILES: CCOCc1nc(NC2COC3(C2)CCCC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H30N4O2/c1-2-24-13-17-22-16-6-10-20-9-5-15(16)18(23-17)21-14-11-19(25-12-14)7-3-4-8-19/h14,20H,2-13H2,1H3,(H,21,22,23)
• InChIKey: ZMJVXZSQOZOSQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-{1-oxaspiro[4.4]nonan-3-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-{1-oxaspiro[4.4]nonan-3-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-1-oxaspiro[4.4]non-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.260149
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5913483
• LogD (pH = 7.4): -0.39112154
• Log P: 1.6863213
• 摩尔折射率: 99.7037 cm^3
• 极化性: 37.86803 Å^3
• 极化表面积: 68.3 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: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.25
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 5