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

• ChemBase编号: 837007
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: c1(c2c(ncn1)CCN(Cc1nc(cs1)C)CC2)N1CC=CCC1
• Canonical SMILES: Cc1csc(n1)CN1CCc2c(CC1)ncnc2N1CCC=CC1
• InChI: InChI=1S/C18H23N5S/c1-14-12-24-17(21-14)11-22-9-5-15-16(6-10-22)19-13-20-18(15)23-7-3-2-4-8-23/h2-3,12-13H,4-11H2,1H3
• InChIKey: LEFIJUICTYBYJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(4-methyl-1,3-thiazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-{7-[(4-methyl-1,3-thiazol-2-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-3,6-dihydro-2H-pyridine
• 别名: 4-(3,6-dihydropyridin-1(2H)-yl)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39340177
• LogD (pH = 7.4): 1.9879287
• Log P: 2.284161
• 摩尔折射率: 100.338 cm^3
• 极化性: 36.888115 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 2.94
• LOG S: -3.19
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3