1-cyclohexyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane

• ChemBase编号: 557968
• 分子式: C19H31N5
• 平均质量: 329.48294
• 单一同位素质量: 329.25794602
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: C1CCC(CC1)N1CCCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H31N5/c1-2-5-16(6-3-1)23-11-4-12-24(14-13-23)19-17-7-9-20-10-8-18(17)21-15-22-19/h15-16,20H,1-14H2
• InChIKey: DNMBXBPXJLQBAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane
• IUPAC传统名: 1-cyclohexyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane
• 别名: 4-(4-cyclohexyl-1,4-diazepan-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): -4.183788
• LogD (pH = 7.4): -1.7938484
• Log P: 2.3753088
• 摩尔折射率: 100.1289 cm^3
• 极化性: 38.011257 Å^3
• 极化表面积: 44.29 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.31
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2