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

• ChemBase编号: 595197
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c2c(nc(n1)COCC)CCNCC2)N(Cc1cocc1)C
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N(Cc1cocc1)C
• InChI: InChI=1S/C17H24N4O2/c1-3-22-12-16-19-15-5-8-18-7-4-14(15)17(20-16)21(2)10-13-6-9-23-11-13/h6,9,11,18H,3-5,7-8,10,12H2,1-2H3
• InChIKey: BODJMMBJECCXKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-(furan-3-ylmethyl)-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-(furan-3-ylmethyl)-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(ethoxymethyl)-N-(3-furylmethyl)-N-methyl-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): -0.9613746
• LogD (pH = 7.4): 0.24227142
• Log P: 2.315329
• 摩尔折射率: 91.1516 cm^3
• 极化性: 34.04013 Å^3
• 极化表面积: 63.42 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: 1.88
• LOG S: -2.1
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 6