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

• ChemBase编号: 706256
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(nc(nc2c1CCN(c1c(C#N)cccn1)CC2)N)N1CC=CCC1
• Canonical SMILES: N#Cc1cccnc1N1CCc2c(CC1)nc(nc2N1CCC=CC1)N
• InChI: InChI=1S/C19H21N7/c20-13-14-5-4-8-22-17(14)26-11-6-15-16(7-12-26)23-19(21)24-18(15)25-9-2-1-3-10-25/h1-2,4-5,8H,3,6-7,9-12H2,(H2,21,23,24)
• InChIKey: WCPHFZYDITWZQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-amino-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[2-amino-4-(3,6-dihydro-2H-pyridin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]pyridine-3-carbonitrile
• 别名: 2-[2-amino-4-(3,6-dihydropyridin-1(2H)-yl)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 17.565739
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1099056
• LogD (pH = 7.4): 2.4279273
• Log P: 2.6702201
• 摩尔折射率: 105.6216 cm^3
• 极化性: 37.20407 Å^3
• 极化表面积: 94.96 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: 2.12
• LOG S: -3.81
• 极化表面积: 94.96 Å^2
• 可自由旋转的化学键: 2