1-(3-{[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 834729
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(nc2c1CCNCC2)c1occc1)NC1CN(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)Nc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C19H25N5O2/c1-13(25)24-10-2-4-14(12-24)21-18-15-6-8-20-9-7-16(15)22-19(23-18)17-5-3-11-26-17/h3,5,11,14,20H,2,4,6-10,12H2,1H3,(H,21,22,23)
• InChIKey: OWFAMSRBVIAKBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}piperidin-1-yl)ethanone
• 别名: N-(1-acetylpiperidin-3-yl)-2-(2-furyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.079605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9858961
• LogD (pH = 7.4): -0.7887982
• Log P: 1.2921777
• 摩尔折射率: 111.2679 cm^3
• 极化性: 38.21242 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.01
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 3