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

• ChemBase编号: 417142
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c2c(ncn1)CCN(CC2)C1CCNCC1)NC1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1Nc1ncnc2c1CCN(CC2)C1CCNCC1
• InChI: InChI=1S/C19H30N6O/c26-19-17(3-1-2-8-21-19)24-18-15-6-11-25(14-4-9-20-10-5-14)12-7-16(15)22-13-23-18/h13-14,17,20H,1-12H2,(H,21,26)(H,22,23,24)
• InChIKey: SFVUSGNOCBTVGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-(piperidin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}azepan-2-one
• IUPAC传统名: 3-{[7-(piperidin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}azepan-2-one
• 别名: 3-[(7-piperidin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]azepan-2-one

理论计算性质

JChem

• Acid pKa: 13.805371
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.1198683
• LogD (pH = 7.4): -3.0054388
• Log P: 0.017538382
• 摩尔折射率: 104.1063 cm^3
• 极化性: 39.220947 Å^3
• 极化表面积: 82.18 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: 3
• Log P: -0.03
• LOG S: -3.1
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 3