2-phenyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 674320
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1c(nc2c(c1NCCCc1nnn[nH]1)CCNCC2)c1ccccc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCCc1nnn[nH]1)c1ccccc1
• InChI: InChI=1S/C18H22N8/c1-2-5-13(6-3-1)17-21-15-9-12-19-11-8-14(15)18(22-17)20-10-4-7-16-23-25-26-24-16/h1-3,5-6,19H,4,7-12H2,(H,20,21,22)(H,23,24,25,26)
• InChIKey: MNTHKVFKMKWSBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-phenyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-phenyl-N-[3-(1H-tetrazol-5-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 5.109283
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.1853533
• LogD (pH = 7.4): 0.3335328
• Log P: 0.32867837
• 摩尔折射率: 115.0301 cm^3
• 极化性: 38.057667 Å^3
• 极化表面积: 104.3 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: 6
• 质子供体: 3
• Log P: 0.48
• LOG S: -1.16
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 6