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

• ChemBase编号: 744155
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1c(nc2c(c1NCCCn1ncnc1)CCNCC2)c1cnccc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCCn1cncn1)c1cccnc1
• InChI: InChI=1S/C18H22N8/c1-3-14(11-20-6-1)17-24-16-5-9-19-8-4-15(16)18(25-17)22-7-2-10-26-13-21-12-23-26/h1,3,6,11-13,19H,2,4-5,7-10H2,(H,22,24,25)
• InChIKey: OPLUJSSKWFUGSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.5900292
• LogD (pH = 7.4): -1.3998555
• Log P: 0.70771223
• 摩尔折射率: 124.2505 cm^3
• 极化性: 38.02621 Å^3
• 极化表面积: 93.44 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: 2
• Log P: -0.54
• LOG S: -1.6
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6