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

• ChemBase编号: 700784
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(nc(nc2c1CCNCC2)c1ccncc1)N1CC(n2nccc2)C1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2N1CC(C1)n1cccn1)c1ccncc1
• InChI: InChI=1S/C19H21N7/c1-6-22-26(11-1)15-12-25(13-15)19-16-4-9-21-10-5-17(16)23-18(24-19)14-2-7-20-8-3-14/h1-3,6-8,11,15,21H,4-5,9-10,12-13H2
• InChIKey: GMLHSYBNYHTGPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl}pyridine
• IUPAC传统名: 4-{4-[3-(pyrazol-1-yl)azetidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-yl}pyridine
• 别名: 4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-2-pyridin-4-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): -1.3702518
• LogD (pH = 7.4): -0.18301356
• Log P: 1.9235169
• 摩尔折射率: 122.147 cm^3
• 极化性: 38.176167 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: -0.28
• LOG S: -1.8
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 3