N2-benzyl-N2,7,7-trimethyl-N5-[4-(methylamino)pyrimidin-2-yl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase编号: 395429
• 分子式: C23H29N7
• 平均质量: 403.52326
• 单一同位素质量: 403.24844396
• SMILES: c1(nc2c(C(Nc3nc(ccn3)NC)CC(C2)(C)C)cn1)N(Cc1ccccc1)C
• Canonical SMILES: CNc1ccnc(n1)NC1CC(C)(C)Cc2c1cnc(n2)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H29N7/c1-23(2)12-18(27-21-25-11-10-20(24-3)29-21)17-14-26-22(28-19(17)13-23)30(4)15-16-8-6-5-7-9-16/h5-11,14,18H,12-13,15H2,1-4H3,(H2,24,25,27,29)
• InChIKey: HINJOTNPJPZUKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-benzyl-N2,7,7-trimethyl-N5-[4-(methylamino)pyrimidin-2-yl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N2-benzyl-N2,7,7-trimethyl-N5-[4-(methylamino)pyrimidin-2-yl]-6,8-dihydro-5H-quinazoline-2,5-diamine
• 别名: N~2~-benzyl-N~2~,7,7-trimethyl-N~5~-[4-(methylamino)pyrimidin-2-yl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine

理论计算性质

JChem

• Acid pKa: 14.174212
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7519047
• LogD (pH = 7.4): 3.8332944
• Log P: 4.030576
• 摩尔折射率: 124.4152 cm^3
• 极化性: 45.113255 Å^3
• 极化表面积: 78.86 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: 4
• 质子供体: 2
• Log P: 4.05
• LOG S: -5.6
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 6