N-(cyclopropylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 333281
• 分子式: C24H34N4O3S
• 平均质量: 458.61676
• 单一同位素质量: 458.23516197
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(N(CC2CC2)CC2OCCC2)CC1
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1CCC(CC1)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C24H34N4O3S/c1-17-22-8-7-21(32(2,29)30)14-23(22)26-24(25-17)27-11-9-19(10-12-27)28(15-18-5-6-18)16-20-4-3-13-31-20/h7-8,14,18-20H,3-6,9-13,15-16H2,1-2H3
• InChIKey: GJYWQIRSSUVMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-(cyclopropylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)piperidin-4-amine
• 别名: N-(cyclopropylmethyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-N-(tetrahydro-2-furanylmethyl)-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0622157
• LogD (pH = 7.4): -0.27052426
• Log P: 2.4095435
• 摩尔折射率: 127.418 cm^3
• 极化性: 50.747063 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.54
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6