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

• ChemBase编号: 639128
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12n(nc(c1)CNc1c3c(ncn1)CCC3)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ncnc2c1CCC2)N(C)C
• InChI: InChI=1S/C18H25N7O/c1-23(2)18(26)24-7-4-8-25-14(11-24)9-13(22-25)10-19-17-15-5-3-6-16(15)20-12-21-17/h9,12H,3-8,10-11H2,1-2H3,(H,19,20,21)
• InChIKey: GYELRZCPVNSRSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5H,6H,7H-cyclopenta[d]pyrimidin-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-({5H,6H,7H-cyclopenta[d]pyrimidin-4-ylamino}methyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-[(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)methyl]-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 18.204151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.03310178
• LogD (pH = 7.4): 0.3159233
• Log P: 0.3229113
• 摩尔折射率: 112.7387 cm^3
• 极化性: 37.088703 Å^3
• 极化表面积: 79.18 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: 1.09
• LOG S: -2.72
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3