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

• ChemBase编号: 438816
• 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(Cc1c(n(nc1)C)C)CC2)N1CC=CCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCC=CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C20H28N6/c1-15-17(13-21-24(15)3)14-25-11-7-18-19(8-12-25)22-16(2)23-20(18)26-9-5-4-6-10-26/h4-5,13H,6-12,14H2,1-3H3
• InChIKey: DIEVZWHRRDNNCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(1,5-dimethyl-1H-pyrazol-4-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-[(1,5-dimethylpyrazol-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-[(1,5-dimethyl-1H-pyrazol-4-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): -0.20121227
• LogD (pH = 7.4): 1.7383401
• Log P: 2.5651677
• 摩尔折射率: 119.8886 cm^3
• 极化性: 39.447247 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: 1.51
• LOG S: -2.05
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3