2-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 451557
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(c2c(nc(n1)C)CCN(c1c(C#N)ccc(n1)C)CC2)NC1CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCc2c(CC1)nc(nc2NC1CC1)C)C
• InChI: InChI=1S/C19H22N6/c1-12-3-4-14(11-20)19(21-12)25-9-7-16-17(8-10-25)22-13(2)23-18(16)24-15-5-6-15/h3-4,15H,5-10H2,1-2H3,(H,22,23,24)
• InChIKey: MQEKKNNNKSYGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(cyclopropylamino)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.977997
• LogD (pH = 7.4): 2.8886485
• Log P: 2.9304667
• 摩尔折射率: 100.0629 cm^3
• 极化性: 36.15116 Å^3
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.25
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 3