7-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 326849
• 分子式: C18H26N8
• 平均质量: 354.45264
• 单一同位素质量: 354.22804287
• SMILES: c1(nc(nc2c1CCN(Cc1ncnn1CC)CC2)N)N1CC=CCC1
• Canonical SMILES: CCn1ncnc1CN1CCc2c(CC1)nc(nc2N1CCC=CC1)N
• InChI: InChI=1S/C18H26N8/c1-2-26-16(20-13-21-26)12-24-10-6-14-15(7-11-24)22-18(19)23-17(14)25-8-4-3-5-9-25/h3-4,13H,2,5-12H2,1H3,(H2,19,22,23)
• InChIKey: TVHAGAXEFRQCJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.569704
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.75800717
• LogD (pH = 7.4): 1.1544718
• Log P: 1.4420067
• 摩尔折射率: 118.0106 cm^3
• 极化性: 38.029884 Å^3
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.99
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 4