2,3-dimethyl-7-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 524759
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1sc(cc1)C1NCCC1)CC2)C)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H24N4O2S/c1-12-21-14-8-11-23(10-7-13(14)18(24)22(12)2)19(25)17-6-5-16(26-17)15-4-3-9-20-15/h5-6,15,20H,3-4,7-11H2,1-2H3
• InChIKey: PFCIFJCQWGPBNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-[(5-pyrrolidin-2-yl-2-thienyl)carbonyl]-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: 1
• LogD (pH = 5.5): -2.452575
• LogD (pH = 7.4): -1.3102275
• Log P: 0.7107817
• 摩尔折射率: 102.9018 cm^3
• 极化性: 38.67423 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.99
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2