4-[7-butyl-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine

• ChemBase编号: 367388
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(c2c(nc(n1)COCC)CCN(CC2)CCCC)N1CCOCC1
• Canonical SMILES: CCCCN1CCc2c(CC1)c(nc(n2)COCC)N1CCOCC1
• InChI: InChI=1S/C19H32N4O2/c1-3-5-8-22-9-6-16-17(7-10-22)20-18(15-24-4-2)21-19(16)23-11-13-25-14-12-23/h3-15H2,1-2H3
• InChIKey: LBVAUVQDJFZVMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-butyl-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• IUPAC传统名: 4-[7-butyl-2-(ethoxymethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• 别名: 7-butyl-2-(ethoxymethyl)-4-morpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.33591336
• LogD (pH = 7.4): 1.3921489
• Log P: 2.788116
• 摩尔折射率: 102.2684 cm^3
• 极化性: 38.59277 Å^3
• 极化表面积: 50.72 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: 0
• Log P: 2.31
• LOG S: -2.71
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7