2,3-dimethyl-7-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 823507
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)C1N(CC=C)CCC1)CC2)C)C
• Canonical SMILES: C=CCN1CCCC1C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C18H26N4O2/c1-4-9-21-10-5-6-16(21)18(24)22-11-7-14-15(8-12-22)19-13(2)20(3)17(14)23/h4,16H,1,5-12H2,2-3H3
• InChIKey: WSEOPEPOMUCFML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(1-allylpyrrolidin-2-yl)carbonyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.173819
• LogD (pH = 7.4): -0.4625667
• Log P: 0.027875138
• 摩尔折射率: 94.9761 cm^3
• 极化性: 35.88857 Å^3
• 极化表面积: 56.22 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: 0.35
• LOG S: -3.22
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3