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

• ChemBase编号: 355737
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: Cc1nc(NCc2n[nH]c3c2CCCCC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H26N6/c1-12-21-15-8-10-19-9-7-14(15)18(22-12)20-11-17-13-5-3-2-4-6-16(13)23-24-17/h19H,2-11H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: PLNUQCSVEUARAS-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}-2-methyl-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}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 15.421824
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0171208
• LogD (pH = 7.4): 0.22528963
• Log P: 2.3551903
• 摩尔折射率: 98.4813 cm^3
• 极化性: 36.008915 Å^3
• 极化表面积: 78.52 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: 3
• Log P: 2.29
• LOG S: -2.53
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 3