4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine

• ChemBase编号: 742729
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)c2nncn2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H25N7/c1-12-20-15-4-8-18-7-3-14(15)17(21-12)24-9-5-13(6-10-24)16-22-19-11-23(16)2/h11,13,18H,3-10H2,1-2H3
• InChIKey: RWVRFQLNSNUBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• IUPAC传统名: 4-(4-methyl-1,2,4-triazol-3-yl)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• 别名: 2-methyl-4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.678535
• LogD (pH = 7.4): -1.4423662
• Log P: 0.68347114
• 摩尔折射率: 97.1282 cm^3
• 极化性: 35.14661 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -1.5
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 2