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

• ChemBase编号: 855604
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: c1(c2c(ncn1)CCN(c1nc(C#N)ccc1)CC2)N1CCSCC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCc2c(CC1)ncnc2N1CCSCC1
• InChI: InChI=1S/C18H20N6S/c19-12-14-2-1-3-17(22-14)23-6-4-15-16(5-7-23)20-13-21-18(15)24-8-10-25-11-9-24/h1-3,13H,4-11H2
• InChIKey: NEIVCHYFUFAYTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.704036
• LogD (pH = 7.4): 2.9194229
• Log P: 2.9230173
• 摩尔折射率: 102.8587 cm^3
• 极化性: 37.532074 Å^3
• 极化表面积: 68.94 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: 0
• Log P: 1.19
• LOG S: -3.05
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 2