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

• ChemBase编号: 785738
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)N1CC=CCC1
• Canonical SMILES: N1CCc2c(CC1)c(nc(n2)c1ccccn1)N1CCC=CC1
• InChI: InChI=1S/C18H21N5/c1-4-12-23(13-5-1)18-14-7-10-19-11-8-15(14)21-17(22-18)16-6-2-3-9-20-16/h1-4,6,9,19H,5,7-8,10-13H2
• InChIKey: CGBFZTPNVDMGHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl]pyridine
• IUPAC传统名: 2-[4-(3,6-dihydro-2H-pyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl]pyridine
• 别名: 4-(3,6-dihydropyridin-1(2H)-yl)-2-pyridin-2-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): -0.35029846
• LogD (pH = 7.4): 0.84425724
• Log P: 2.9288046
• 摩尔折射率: 104.186 cm^3
• 极化性: 35.3182 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: 1.26
• LOG S: -1.51
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2