(2E)-3-(1-methyl-1H-pyrazol-4-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]prop-2-en-1-one

• ChemBase编号: 757411
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c2c(ncn1)CCN(C(=O)/C=C/c1cn(nc1)C)CC2)N1CCCC1
• Canonical SMILES: Cn1ncc(c1)/C=C/C(=O)N1CCc2c(CC1)ncnc2N1CCCC1
• InChI: InChI=1S/C19H24N6O/c1-23-13-15(12-22-23)4-5-18(26)24-10-6-16-17(7-11-24)20-14-21-19(16)25-8-2-3-9-25/h4-5,12-14H,2-3,6-11H2,1H3/b5-4+
• InChIKey: HAPYCXHQKKAWID-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(1-methyl-1H-pyrazol-4-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]prop-2-en-1-one
• IUPAC传统名: (2E)-3-(1-methylpyrazol-4-yl)-1-[4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]prop-2-en-1-one
• 别名: 7-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4267765
• LogD (pH = 7.4): 1.4713905
• Log P: 1.4719906
• 摩尔折射率: 114.6257 cm^3
• 极化性: 37.68134 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.21
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3