2-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-6-ethoxy-4-methylquinazoline

• ChemBase编号: 313937
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCN(CC2CC2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)CC1CC1
• InChI: InChI=1S/C20H28N4O/c1-3-25-17-7-8-19-18(13-17)15(2)21-20(22-19)24-10-4-9-23(11-12-24)14-16-5-6-16/h7-8,13,16H,3-6,9-12,14H2,1-2H3
• InChIKey: VVTNZSGAQWNCJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-6-ethoxy-4-methylquinazoline
• IUPAC传统名: 2-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-6-ethoxy-4-methylquinazoline
• 别名: 2-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-6-ethoxy-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.05959434
• LogD (pH = 7.4): 1.4376787
• Log P: 3.2300558
• 摩尔折射率: 101.8359 cm^3
• 极化性: 39.970562 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.61
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3