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

• ChemBase编号: 862985
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)N1CCCC1
• Canonical SMILES: N1CCc2c(CC1)c(nc(n2)c1ccccn1)N1CCCC1
• InChI: InChI=1S/C17H21N5/c1-2-8-19-15(5-1)16-20-14-7-10-18-9-6-13(14)17(21-16)22-11-3-4-12-22/h1-2,5,8,18H,3-4,6-7,9-12H2
• InChIKey: YTKCZGIVZPVRLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl]pyridine
• IUPAC传统名: 2-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl]pyridine
• 别名: 2-pyridin-2-yl-4-pyrrolidin-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): -0.6182982
• LogD (pH = 7.4): 0.57539916
• Log P: 2.6610644
• 摩尔折射率: 98.6224 cm^3
• 极化性: 33.71168 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: 2.02
• LOG S: -2.08
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2