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

• ChemBase编号: 582680
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)CCn2ccnc2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H30N6/c1-15-23-19-4-9-21-8-3-18(19)20(24-15)26-12-6-17(7-13-26)5-11-25-14-10-22-16(25)2/h10,14,17,21H,3-9,11-13H2,1-2H3
• InChIKey: LBBDMTQRLUETPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• IUPAC传统名: 1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 2-methyl-4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.282859
• LogD (pH = 7.4): -0.19698629
• Log P: 2.180546
• 摩尔折射率: 106.1328 cm^3
• 极化性: 39.699665 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.38
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4