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

• ChemBase编号: 392365
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(nc(nc2c1CCNCC2)c1ncccc1)N1CC(n2cncc2)CC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2N1CCC(C1)n1cncc1)c1ccccn1
• InChI: InChI=1S/C20H23N7/c1-2-7-23-18(3-1)19-24-17-5-9-21-8-4-16(17)20(25-19)26-11-6-15(13-26)27-12-10-22-14-27/h1-3,7,10,12,14-15,21H,4-6,8-9,11,13H2
• InChIKey: CYUVSTDKRLFPFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8323995
• LogD (pH = 7.4): -0.06484737
• Log P: 2.090756
• 摩尔折射率: 115.5885 cm^3
• 极化性: 40.03281 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.42
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 3