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

• ChemBase编号: 783813
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1c(nc2c(c1NCCOc1ccccc1)CCNCC2)c1cnccc1
• Canonical SMILES: N1CCc2c(CC1)c(NCCOc1ccccc1)nc(n2)c1cccnc1
• InChI: InChI=1S/C21H23N5O/c1-2-6-17(7-3-1)27-14-13-24-21-18-8-11-22-12-9-19(18)25-20(26-21)16-5-4-10-23-15-16/h1-7,10,15,22H,8-9,11-14H2,(H,24,25,26)
• InChIKey: VQHOQMLIIIVSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenoxyethyl)-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(2-phenoxyethyl)-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(2-phenoxyethyl)-2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.502897
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.44541442
• LogD (pH = 7.4): 0.74469256
• Log P: 2.8517296
• 摩尔折射率: 117.7708 cm^3
• 极化性: 41.026287 Å^3
• 极化表面积: 71.96 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: 2
• Log P: 2.89
• LOG S: -3.29
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6