N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 367292
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(nc(C(=O)N(Cc2ccncc2)CC2OCCC2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C24H31N5O2/c30-23(29(17-19-6-5-15-31-19)16-18-9-11-25-12-10-18)22-20-7-1-2-8-21(20)26-24(27-22)28-13-3-4-14-28/h9-12,19H,1-8,13-17H2
• InChIKey: DXFZYBSYTPNYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: N-(4-pyridinylmethyl)-2-(1-pyrrolidinyl)-N-(tetrahydro-2-furanylmethyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0680242
• LogD (pH = 7.4): 3.1761441
• Log P: 3.1777654
• 摩尔折射率: 120.9065 cm^3
• 极化性: 45.35194 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.91
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6