N,N-dimethyl-4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine

• ChemBase编号: 386020
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: n1c(N2Cc3n(nc(c3)C)CC2)c2c(nc1N(C)C)CNCC2
• Canonical SMILES: Cc1nn2c(c1)CN(CC2)c1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C16H23N7/c1-11-8-12-10-22(6-7-23(12)20-11)15-13-4-5-17-9-14(13)18-16(19-15)21(2)3/h8,17H,4-7,9-10H2,1-3H3
• InChIKey: MESVWZOPOPMMBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-4-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• 别名: N,N-dimethyl-4-(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0730062
• LogD (pH = 7.4): 0.65086687
• Log P: 1.2509555
• 摩尔折射率: 103.8904 cm^3
• 极化性: 33.620712 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -0.96
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 2