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

• ChemBase编号: 460953
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(c2c(nc(n1)COCC)CCNCC2)N(Cc1cscc1)C
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N(Cc1cscc1)C
• InChI: InChI=1S/C17H24N4OS/c1-3-22-11-16-19-15-5-8-18-7-4-14(15)17(20-16)21(2)10-13-6-9-23-12-13/h6,9,12,18H,3-5,7-8,10-11H2,1-2H3
• InChIKey: LHFCMXOJROPBOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40384427
• LogD (pH = 7.4): 0.7997933
• Log P: 2.8728611
• 摩尔折射率: 95.744 cm^3
• 极化性: 35.82347 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.66
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6