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

• ChemBase编号: 535315
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1n(c(nc1)C)C)CC2)N1CC=CCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCC=CC1)Cc1cnc(n1C)C
• InChI: InChI=1S/C20H28N6/c1-15-22-19-8-12-25(14-17-13-21-16(2)24(17)3)11-7-18(19)20(23-15)26-9-5-4-6-10-26/h4-5,13H,6-12,14H2,1-3H3
• InChIKey: KYGGQTUUAIOVPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-{7-[(2,3-dimethylimidazol-4-yl)methyl]-2-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-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-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): -1.1223396
• LogD (pH = 7.4): 1.5356227
• Log P: 2.229207
• 摩尔折射率: 108.0052 cm^3
• 极化性: 39.45529 Å^3
• 极化表面积: 50.08 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: 0.75
• LOG S: -1.4
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3