4-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 740297
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(C(=O)N2CCC(C(=O)N3CCOCC3)CC2)nc(nc2c1CCCC2)N
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)C(=O)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C19H27N5O3/c20-19-21-15-4-2-1-3-14(15)16(22-19)18(26)23-7-5-13(6-8-23)17(25)24-9-11-27-12-10-24/h13H,1-12H2,(H2,20,21,22)
• InChIKey: ZYOJCYYNHAXRCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-{[4-(morpholin-4-ylcarbonyl)piperidin-1-yl]carbonyl}-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 16.915167
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40428165
• LogD (pH = 7.4): 0.40462378
• Log P: 0.40462816
• 摩尔折射率: 101.9989 cm^3
• 极化性: 37.93209 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.57
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 2