N-(isoquinolin-5-ylmethyl)-N-methyl-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 821256
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(ncc(C(=O)N(Cc2c3c(cncc3)ccc2)C)cn1)N1CCOCC1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)N1CCOCC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C20H21N5O2/c1-24(14-16-4-2-3-15-11-21-6-5-18(15)16)19(26)17-12-22-20(23-13-17)25-7-9-27-10-8-25/h2-6,11-13H,7-10,14H2,1H3
• InChIKey: WHTAIFSDHSTJRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-2-(4-morpholinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3027264
• LogD (pH = 7.4): 1.4107153
• Log P: 1.4123348
• 摩尔折射率: 103.9491 cm^3
• 极化性: 39.723038 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.53
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4