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

• ChemBase编号: 505086
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H26N8O/c1-13-14-6-2-3-7-15(14)21-16(20-13)10-19-18(27)12-26-17(22-23-24-26)11-25-8-4-5-9-25/h2-12H2,1H3,(H,19,27)
• InChIKey: IDHDPOMCRMHJNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.553031
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3726451
• LogD (pH = 7.4): 0.48771513
• Log P: 0.52383184
• 摩尔折射率: 114.1863 cm^3
• 极化性: 38.22277 Å^3
• 极化表面积: 101.72 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: 7
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.91
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 6