N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 836156
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H25N5OS/c1-13-16(15-4-5-20-8-14(15)9-21-13)10-23-19(25)17-11-22-18(26-17)12-24-6-2-3-7-24/h9,11,20H,2-8,10,12H2,1H3,(H,23,25)
• InChIKey: FSRWTUASKYOCCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(1-pyrrolidinylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.316346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5912008
• LogD (pH = 7.4): -1.0547651
• Log P: 0.49556327
• 摩尔折射率: 104.0411 cm^3
• 极化性: 39.508545 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.18
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5