2-[4-(1H-indol-3-ylmethyl)-1,4-diazepan-1-yl]-4,6,7-trimethylquinazoline

• ChemBase编号: 835341
• 分子式: C25H29N5
• 平均质量: 399.53126
• 单一同位素质量: 399.24229595
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2c[nH]c3c2cccc3)CCC1
• Canonical SMILES: Cc1cc2c(C)nc(nc2cc1C)N1CCCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H29N5/c1-17-13-22-19(3)27-25(28-24(22)14-18(17)2)30-10-6-9-29(11-12-30)16-20-15-26-23-8-5-4-7-21(20)23/h4-5,7-8,13-15,26H,6,9-12,16H2,1-3H3
• InChIKey: BRXAAOVPDRCTFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-indol-3-ylmethyl)-1,4-diazepan-1-yl]-4,6,7-trimethylquinazoline
• IUPAC传统名: 2-[4-(1H-indol-3-ylmethyl)-1,4-diazepan-1-yl]-4,6,7-trimethylquinazoline
• 别名: 2-[4-(1H-indol-3-ylmethyl)-1,4-diazepan-1-yl]-4,6,7-trimethylquinazoline

理论计算性质

JChem

• Acid pKa: 15.973117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.840664
• LogD (pH = 7.4): 3.4137397
• Log P: 5.10042
• 摩尔折射率: 124.4636 cm^3
• 极化性: 49.24473 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.98
• LOG S: -6.74
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3