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

• ChemBase编号: 350458
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: c1(nc2c(C(NC(=O)CNC(=O)N)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)CNC(=O)N
• InChI: InChI=1S/C17H26N6O3/c18-16(26)19-9-15(25)21-13-2-1-3-14-12(13)8-20-17(22-14)23-6-4-11(10-24)5-7-23/h8,11,13,24H,1-7,9-10H2,(H,21,25)(H3,18,19,26)
• InChIKey: NKEJCYRFUQCLSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}acetamide
• 别名: 2-[(aminocarbonyl)amino]-N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.443528
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.0223823
• LogD (pH = 7.4): -1.016357
• Log P: -1.0162792
• 摩尔折射率: 96.7946 cm^3
• 极化性: 36.342175 Å^3
• 极化表面积: 133.47 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: 5
• 质子供体: 4
• Log P: 0.0
• LOG S: -3.15
• 极化表面积: 133.47 Å^2
• 可自由旋转的化学键: 5