3-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl]pyridine

• ChemBase编号: 731891
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1c(c2c(nc1c1cnccc1)CCNCC2)N1CC=CC1
• Canonical SMILES: N1CCc2c(CC1)c(nc(n2)c1cccnc1)N1CC=CC1
• InChI: InChI=1S/C17H19N5/c1-2-11-22(10-1)17-14-5-8-18-9-6-15(14)20-16(21-17)13-4-3-7-19-12-13/h1-4,7,12,18H,5-6,8-11H2
• InChIKey: COEBHPHPISUZSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl]pyridine
• IUPAC传统名: 3-[4-(2,5-dihydropyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl]pyridine
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-2-pyridin-3-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): -1.0266763
• LogD (pH = 7.4): 0.16738503
• Log P: 2.267392
• 摩尔折射率: 99.803 cm^3
• 极化性: 33.466652 Å^3
• 极化表面积: 53.94 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: 0.73
• LOG S: -0.95
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2