2-({[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 641678
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)C)N(C)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: Cc1cc(NCc2cc3n(n2)CCCN(C3)C(=O)N(C)C)nc(n1)N(C)C
• InChI: InChI=1S/C18H28N8O/c1-13-9-16(21-17(20-13)23(2)3)19-11-14-10-15-12-25(18(27)24(4)5)7-6-8-26(15)22-14/h9-10H,6-8,11-12H2,1-5H3,(H,19,20,21)
• InChIKey: KENURPZCFYFWNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-({[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}methyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-({[2-(dimethylamino)-6-methylpyrimidin-4-yl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.84
• LOG S: -3.49
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 119.2474 cm^3
• 极化性: 39.03606 Å^3
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.19625
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.419911
• LogD (pH = 7.4): -0.16363072
• Log P: 0.35950986