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

• ChemBase编号: 558022
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc2c(C(NC(=O)NC(C)C)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)NC(C)C
• InChI: InChI=1S/C18H29N5O2/c1-12(2)20-18(25)22-16-5-3-4-15-14(16)10-19-17(21-15)23-8-6-13(11-24)7-9-23/h10,12-13,16,24H,3-9,11H2,1-2H3,(H2,20,22,25)
• InChIKey: KVYFQZCJCDVBRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-3-(propan-2-yl)urea
• IUPAC传统名: 1-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-3-isopropylurea
• 别名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-N'-isopropylurea

理论计算性质

JChem

• Acid pKa: 14.472511
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0799644
• LogD (pH = 7.4): 1.0859857
• Log P: 1.0860631
• 摩尔折射率: 98.0552 cm^3
• 极化性: 36.9077 Å^3
• 极化表面积: 90.38 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: 3
• Log P: 1.34
• LOG S: -2.88
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 4