N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide

• ChemBase编号: 541474
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C1(C(C1C(=O)NC1c2c(nc(N3CCC(CC3)CO)nc2)CCC1)(C)C)(C)C
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C22H34N4O2/c1-21(2)18(22(21,3)4)19(28)24-16-6-5-7-17-15(16)12-23-20(25-17)26-10-8-14(13-27)9-11-26/h12,14,16,18,27H,5-11,13H2,1-4H3,(H,24,28)
• InChIKey: AOHBFKTXACVAJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• 别名: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}-2,2,3,3-tetramethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.044723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3703747
• LogD (pH = 7.4): 2.3764007
• Log P: 2.3764782
• 摩尔折射率: 110.761 cm^3
• 极化性: 42.390602 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.05
• LOG S: -5.31
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4