2-(ethoxymethyl)-7-(furan-3-ylmethyl)-N-methyl-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 496369
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c2c(nc(n1)COCC)CCN(Cc1cocc1)CC2)N(CC=C)C
• Canonical SMILES: C=CCN(c1nc(COCC)nc2c1CCN(CC2)Cc1cocc1)C
• InChI: InChI=1S/C20H28N4O2/c1-4-9-23(3)20-17-6-10-24(13-16-8-12-26-14-16)11-7-18(17)21-19(22-20)15-25-5-2/h4,8,12,14H,1,5-7,9-11,13,15H2,2-3H3
• InChIKey: KPKOFHAHDVYMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-7-(furan-3-ylmethyl)-N-methyl-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-7-(furan-3-ylmethyl)-N-methyl-N-(prop-2-en-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-allyl-2-(ethoxymethyl)-7-(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: 0
• LogD (pH = 5.5): 0.93632156
• LogD (pH = 7.4): 2.7167094
• Log P: 3.4541326
• 摩尔折射率: 105.609 cm^3
• 极化性: 39.316113 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.38
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8