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

• ChemBase编号: 786336
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n1(C2CN(c3c4c(ncn3)CCNCC4)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H22N6/c1-11-7-12(2)22(20-11)13-8-21(9-13)16-14-3-5-17-6-4-15(14)18-10-19-16/h7,10,13,17H,3-6,8-9H2,1-2H3
• InChIKey: YLLSRHRUOLTFRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidin-3-yl)pyrazole
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-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: 1
• LogD (pH = 5.5): -2.065546
• LogD (pH = 7.4): -0.9598039
• Log P: 1.1177133
• 摩尔折射率: 98.634 cm^3
• 极化性: 32.326084 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -1.73
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2