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

• ChemBase编号: 545960
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCc1n[nH]c2c1CCC2
• Canonical SMILES: CCOCc1nc(NCc2n[nH]c3c2CCC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H26N6O/c1-2-25-11-17-21-14-7-9-19-8-6-13(14)18(22-17)20-10-16-12-4-3-5-15(12)23-24-16/h19H,2-11H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: YARFMNNNAMTSSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.415278
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6428258
• LogD (pH = 7.4): -0.44238165
• Log P: 1.6349261
• 摩尔折射率: 100.4813 cm^3
• 极化性: 36.78438 Å^3
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.54
• LOG S: -2.0
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 6