N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 621647
• 分子式: C20H24N6S
• 平均质量: 380.50976
• 单一同位素质量: 380.1783158
• SMILES: n1c(nc2c(c1NCc1nc(sc1)C(C)C)CCNCC2)c1cnccc1
• Canonical SMILES: CC(c1scc(n1)CNc1nc(nc2c1CCNCC2)c1cccnc1)C
• InChI: InChI=1S/C20H24N6S/c1-13(2)20-24-15(12-27-20)11-23-19-16-5-8-21-9-6-17(16)25-18(26-19)14-4-3-7-22-10-14/h3-4,7,10,12-13,21H,5-6,8-9,11H2,1-2H3,(H,23,25,26)
• InChIKey: FCNHKHJYGUNVQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.18131723
• LogD (pH = 7.4): 1.0098178
• Log P: 3.1158478
• 摩尔折射率: 120.1595 cm^3
• 极化性: 41.70994 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.074434

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -2.94
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5