2,3-dimethyl-7-{1H-pyrrolo[2,3-c]pyridin-5-ylmethyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 353693
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c(=O)n(c(nc1CCN(Cc1ncc3c(c1)cc[nH]3)CC2)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)Cc1ncc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H21N5O/c1-12-21-16-5-8-23(7-4-15(16)18(24)22(12)2)11-14-9-13-3-6-19-17(13)10-20-14/h3,6,9-10,19H,4-5,7-8,11H2,1-2H3
• InChIKey: GZSUOWZIULNAOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{1H-pyrrolo[2,3-c]pyridin-5-ylmethyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-{1H-pyrrolo[2,3-c]pyridin-5-ylmethyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-(1H-pyrrolo[2,3-c]pyridin-5-ylmethyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 14.525065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2217968
• LogD (pH = 7.4): -0.4586764
• Log P: 0.24751331
• 摩尔折射率: 93.8469 cm^3
• 极化性: 36.671143 Å^3
• 极化表面积: 64.59 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: 0.56
• LOG S: -2.03
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2