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

• ChemBase编号: 398564
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(CC(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H30N6O/c26-18(24-8-2-1-3-9-24)14-23-10-12-25(13-11-23)19-16-4-6-20-7-5-17(16)21-15-22-19/h15,20H,1-14H2
• InChIKey: VIBWZCJZXYTFMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)-2-(4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(piperidin-1-yl)-2-(4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)ethanone
• 别名: 4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4473305
• LogD (pH = 7.4): -1.6177543
• Log P: 0.48483735
• 摩尔折射率: 104.0915 cm^3
• 极化性: 39.220688 Å^3
• 极化表面积: 64.6 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: 1
• Log P: 0.51
• LOG S: -2.25
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3