N,N-dimethyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 507221
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1nc(nc2c1CCCC2)N(C)C)C
• InChI: InChI=1S/C20H28N6/c1-13(2)9-18-21-10-14-11-26(12-17(14)22-18)19-15-7-5-6-8-16(15)23-20(24-19)25(3)4/h10,13H,5-9,11-12H2,1-4H3
• InChIKey: OXUCLHASACRRNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: N,N-dimethyl-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.105275
• LogD (pH = 7.4): 4.3756514
• Log P: 4.5583262
• 摩尔折射率: 106.6076 cm^3
• 极化性: 39.017864 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.92
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4