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

• ChemBase编号: 599344
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(N(Cc3cnccc3)C)ncnc1CCN(Cc1occc1)CC2
• Canonical SMILES: CN(c1ncnc2c1CCN(CC2)Cc1ccco1)Cc1cccnc1
• InChI: InChI=1S/C20H23N5O/c1-24(13-16-4-2-8-21-12-16)20-18-6-9-25(14-17-5-3-11-26-17)10-7-19(18)22-15-23-20/h2-5,8,11-12,15H,6-7,9-10,13-14H2,1H3
• InChIKey: FEXSUBZKXCRFSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(furan-2-ylmethyl)-N-methyl-N-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(furan-2-ylmethyl)-N-methyl-N-(pyridin-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(2-furylmethyl)-N-methyl-N-(pyridin-3-ylmethyl)-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): -0.35257593
• LogD (pH = 7.4): 1.4978981
• Log P: 2.343527
• 摩尔折射率: 102.9531 cm^3
• 极化性: 38.352974 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -1.19
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5