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

• ChemBase编号: 552127
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(nc2c(c1NCCc1occc1)CCNCC2)c1ncccc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCc1ccco1)c1ccccn1
• InChI: InChI=1S/C19H21N5O/c1-2-9-21-17(5-1)19-23-16-8-11-20-10-7-15(16)18(24-19)22-12-6-14-4-3-13-25-14/h1-5,9,13,20H,6-8,10-12H2,(H,22,23,24)
• InChIKey: GQCVYSRDAXGGBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(2-furyl)ethyl]-2-pyridin-2-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: 2
• LogD (pH = 5.5): -0.7858639
• LogD (pH = 7.4): 0.403674
• Log P: 2.4946918
• 摩尔折射率: 108.7155 cm^3
• 极化性: 37.132202 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -1.88
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5