N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 433919
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n12c(nc(c1)CCNc1nc(nc3c1CCNCC3)C)cccc2
• Canonical SMILES: Cc1nc(NCCc2nc3n(c2)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H22N6/c1-13-21-16-7-9-19-8-6-15(16)18(22-13)20-10-5-14-12-24-11-3-2-4-17(24)23-14/h2-4,11-12,19H,5-10H2,1H3,(H,20,21,22)
• InChIKey: VKUUGVHTIITMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5632586
• LogD (pH = 7.4): -0.48249525
• Log P: 1.6875346
• 摩尔折射率: 97.257 cm^3
• 极化性: 35.603558 Å^3
• 极化表面积: 67.14 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: 2
• Log P: 1.64
• LOG S: -1.94
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 4