2-(furan-2-yl)-N-[1-(pyridin-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 552021
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc(nc2c1CCNCC2)c1occc1)NC(c1ncccc1)CC
• Canonical SMILES: CCC(c1ccccn1)Nc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C20H23N5O/c1-2-15(17-6-3-4-10-22-17)23-19-14-8-11-21-12-9-16(14)24-20(25-19)18-7-5-13-26-18/h3-7,10,13,15,21H,2,8-9,11-12H2,1H3,(H,23,24,25)
• InChIKey: FORVKLFMNLURDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-[1-(pyridin-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(furan-2-yl)-N-[1-(pyridin-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(2-furyl)-N-(1-pyridin-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• LogD (pH = 7.4): 1.1314832
• Log P: 3.2113385
• 摩尔折射率: 112.7178 cm^3
• 极化性: 39.054058 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.11096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0691554

Provided by Chembridge

• Log P: 0.99
• LOG S: -0.28
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2