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

• ChemBase编号: 857857
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(ncnc1CCN(Cc1cocc1)CC2)NCCc1ccncc1
• Canonical SMILES: n1ccc(cc1)CCNc1ncnc2c1CCN(CC2)Cc1cocc1
• InChI: InChI=1S/C20H23N5O/c1-7-21-8-2-16(1)3-9-22-20-18-4-10-25(13-17-6-12-26-14-17)11-5-19(18)23-15-24-20/h1-2,6-8,12,14-15H,3-5,9-11,13H2,(H,22,23,24)
• InChIKey: HHZHODXEIWQBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(furan-3-ylmethyl)-N-[2-(pyridin-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(furan-3-ylmethyl)-N-[2-(pyridin-4-yl)ethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(3-furylmethyl)-N-(2-pyridin-4-ylethyl)-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): -0.8507391
• LogD (pH = 7.4): 1.2152313
• Log P: 2.0769215
• 摩尔折射率: 103.5958 cm^3
• 极化性: 38.27758 Å^3
• 极化表面积: 67.08 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: 2.21
• LOG S: -1.33
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6