1-[2-methyl-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1H-pyrrol-1-yl)ethan-1-one

• ChemBase编号: 757274
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)Cn1cccc1)CC2)N1CC=CCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2N1CCC=CC1)C)Cn1cccc1
• InChI: InChI=1S/C20H25N5O/c1-16-21-18-8-14-24(19(26)15-23-9-5-6-10-23)13-7-17(18)20(22-16)25-11-3-2-4-12-25/h2-3,5-6,9-10H,4,7-8,11-15H2,1H3
• InChIKey: CKUORYPCIJQXGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(1,2,3,6-tetrahydropyridin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1H-pyrrol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(pyrrol-1-yl)ethanone
• 别名: 4-(3,6-dihydropyridin-1(2H)-yl)-2-methyl-7-(1H-pyrrol-1-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2655888
• LogD (pH = 7.4): 2.5906308
• Log P: 2.5968637
• 摩尔折射率: 104.6485 cm^3
• 极化性: 38.502525 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.47
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3