2-(ethoxymethyl)-N-(thiolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 622572
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NC1CCSC1
• Canonical SMILES: CCOCc1nc(NC2CSCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H24N4OS/c1-2-20-9-14-18-13-4-7-16-6-3-12(13)15(19-14)17-11-5-8-21-10-11/h11,16H,2-10H2,1H3,(H,17,18,19)
• InChIKey: RLKSMTPYRSFDGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-(thiolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-(thiolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-(tetrahydro-3-thienyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.399565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9227742
• LogD (pH = 7.4): -0.72282094
• Log P: 1.3549869
• 摩尔折射率: 89.5325 cm^3
• 极化性: 33.59712 Å^3
• 极化表面积: 59.07 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -1.48
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5