1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-4-propyl-1,4-diazepane

• ChemBase编号: 663300
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(c2c(nc(n1)COCC)CCNCC2)N1CCN(CCC1)CCC
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N1CCCN(CC1)CCC
• InChI: InChI=1S/C19H33N5O/c1-3-10-23-11-5-12-24(14-13-23)19-16-6-8-20-9-7-17(16)21-18(22-19)15-25-4-2/h20H,3-15H2,1-2H3
• InChIKey: YANMSSXWDWONDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-4-propyl-1,4-diazepane
• IUPAC传统名: 1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-4-propyl-1,4-diazepane
• 别名: 2-(ethoxymethyl)-4-(4-propyl-1,4-diazepan-1-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: 1
• LogD (pH = 5.5): -4.2826633
• LogD (pH = 7.4): -1.3656725
• Log P: 2.1529098
• 摩尔折射率: 104.2137 cm^3
• 极化性: 39.42476 Å^3
• 极化表面积: 53.52 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.15
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6