7-(pyridin-2-ylmethyl)-4-(thiomorpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 780154
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c1(nc(nc2c1CCN(CC2)Cc1ncccc1)N)N1CCSCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N1CCSCC1)Cc1ccccn1
• InChI: InChI=1S/C18H24N6S/c19-18-21-16-5-8-23(13-14-3-1-2-6-20-14)7-4-15(16)17(22-18)24-9-11-25-12-10-24/h1-3,6H,4-5,7-13H2,(H2,19,21,22)
• InChIKey: YLKDZDQSNZYQMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.573261
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.79013854
• LogD (pH = 7.4): 1.3020407
• Log P: 1.8512982
• 摩尔折射率: 105.4339 cm^3
• 极化性: 39.05428 Å^3
• 极化表面积: 71.17 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: 0.8
• LOG S: -0.17
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 3