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

• ChemBase编号: 358919
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(nc2c(c1NCCc1occc1)CCN(CC2)C)c1ccncc1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCCc1ccco1)c1ccncc1
• InChI: InChI=1S/C20H23N5O/c1-25-12-7-17-18(8-13-25)23-19(15-4-9-21-10-5-15)24-20(17)22-11-6-16-3-2-14-26-16/h2-5,9-10,14H,6-8,11-13H2,1H3,(H,22,23,24)
• InChIKey: FZLNJNUWTPGTNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-7-methyl-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-7-methyl-2-(pyridin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(2-furyl)ethyl]-7-methyl-2-pyridin-4-yl-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): -0.43783864
• LogD (pH = 7.4): 1.3490098
• Log P: 2.5155344
• 摩尔折射率: 114.3822 cm^3
• 极化性: 38.966423 Å^3
• 极化表面积: 67.08 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: 1
• Log P: 2.13
• LOG S: -2.56
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5