1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane

• ChemBase编号: 644203
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)N1CCCNCC1
• Canonical SMILES: N1CCCN(CC1)c1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C19H25N5/c1-2-5-15(6-3-1)18-22-17-8-11-21-10-7-16(17)19(23-18)24-13-4-9-20-12-14-24/h1-3,5-6,20-21H,4,7-14H2
• InChIKey: URQZKJMSNZJUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane
• 别名: 4-(1,4-diazepan-1-yl)-2-phenyl-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: 2
• LogD (pH = 5.5): -3.9581485
• LogD (pH = 7.4): -1.632598
• Log P: 2.6250863
• 摩尔折射率: 109.2311 cm^3
• 极化性: 37.98606 Å^3
• 极化表面积: 53.08 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: 2
• Log P: 1.26
• LOG S: -1.63
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 2