N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 353517
• 分子式: C19H28N8O
• 平均质量: 384.47862
• 单一同位素质量: 384.23860756
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H28N8O/c1-14-15-6-2-3-7-16(15)22-17(21-14)8-9-20-19(28)13-27-18(23-24-25-27)12-26-10-4-5-11-26/h2-13H2,1H3,(H,20,28)
• InChIKey: WVWSTHUPEYJBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.920883
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.18207085
• LogD (pH = 7.4): 0.6784958
• Log P: 0.7146122
• 摩尔折射率: 118.8857 cm^3
• 极化性: 40.057816 Å^3
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.7
• LOG S: -3.16
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 7