4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 752976
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCN(Cc2ccncc2)CC1
• Canonical SMILES: Nc1nc2CCNCCc2c(n1)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C18H25N7/c19-18-22-16-4-8-21-7-3-15(16)17(23-18)25-11-9-24(10-12-25)13-14-1-5-20-6-2-14/h1-2,5-6,21H,3-4,7-13H2,(H2,19,22,23)
• InChIKey: LHQFQKPHOZFZAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.574512
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.2812996
• LogD (pH = 7.4): -1.4694941
• Log P: 0.87273914
• 摩尔折射率: 101.3514 cm^3
• 极化性: 37.517544 Å^3
• 极化表面积: 83.2 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: 2
• Log P: -0.24
• LOG S: 0.47
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 3