N-methyl-1-{5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}pyrrolidine-3-carboxamide

• ChemBase编号: 594304
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(N2CC(C(=O)NC)CC2)nc2c(N(CC2)c2ccccc2)cn1
• Canonical SMILES: CNC(=O)C1CCN(C1)c1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-19-17(24)13-7-9-22(12-13)18-20-11-16-15(21-18)8-10-23(16)14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,19,24)
• InChIKey: YDXUNVDKIVERDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-1-{5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}pyrrolidine-3-carboxamide
• 别名: N-methyl-1-(5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.2421875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7638791
• LogD (pH = 7.4): 1.7709708
• Log P: 1.771062
• 摩尔折射率: 93.5574 cm^3
• 极化性: 34.81552 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.64
• LOG S: -3.81
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3