N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,2,7-trimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 705225
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN1CCc2c(CC1)c(nc(n2)C)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C20H30N6/c1-14-21-17-10-12-25(2)11-9-16(17)20(22-14)26(3)13-19-15-7-5-4-6-8-18(15)23-24-19/h4-13H2,1-3H3,(H,23,24)
• InChIKey: NHDQVKZFXOAFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,2,7-trimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,2,7-trimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N,2,7-trimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 15.421458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78423977
• LogD (pH = 7.4): 2.6155512
• Log P: 3.4089375
• 摩尔折射率: 108.0108 cm^3
• 极化性: 39.690895 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 2.94
• LOG S: -3.29
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3