1-[7-(2-methoxyacetyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 841632
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(c2c(ncn1)CCN(C(=O)COC)CC2)N1CC(C(=O)N)CCC1
• Canonical SMILES: COCC(=O)N1CCc2c(CC1)ncnc2N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H25N5O3/c1-25-10-15(23)21-7-4-13-14(5-8-21)19-11-20-17(13)22-6-2-3-12(9-22)16(18)24/h11-12H,2-10H2,1H3,(H2,18,24)
• InChIKey: FGFWUYGKWMMWQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(2-methoxyacetyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: 1-[7-(2-methoxyacetyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine-3-carboxamide
• 别名: 1-[7-(methoxyacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.802415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5176135
• LogD (pH = 7.4): -0.47373477
• Log P: -0.47314498
• 摩尔折射率: 94.2686 cm^3
• 极化性: 35.326584 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.18
• LOG S: -2.04
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 4