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

• ChemBase编号: 697456
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c12c(nc(nc1CCN(CC2)Cc1ccncc1)COCC)NCC=C
• Canonical SMILES: C=CCNc1nc(COCC)nc2c1CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C20H27N5O/c1-3-9-22-20-17-7-12-25(14-16-5-10-21-11-6-16)13-8-18(17)23-19(24-20)15-26-4-2/h3,5-6,10-11H,1,4,7-9,12-15H2,2H3,(H,22,23,24)
• InChIKey: GJHQHWOKIUZQAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethoxymethyl)-N-(prop-2-en-1-yl)-7-(pyridin-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(ethoxymethyl)-N-(prop-2-en-1-yl)-7-(pyridin-4-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-allyl-2-(ethoxymethyl)-7-(pyridin-4-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.633526
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.36041307
• LogD (pH = 7.4): 1.4496979
• Log P: 2.3946054
• 摩尔折射率: 106.7039 cm^3
• 极化性: 39.712673 Å^3
• 极化表面积: 63.17 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: 1
• Log P: 2.34
• LOG S: -1.47
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 8