4-methyl-6-(propan-2-yl)-2-{4-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidin-1-yl}quinazoline

• ChemBase编号: 829383
• 分子式: C28H35N5O
• 平均质量: 457.6104
• 单一同位素质量: 457.28416077
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)N2CCC(CC2)c2ccncc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C28H35N5O/c1-19(2)24-4-5-26-25(18-24)20(3)30-28(31-26)33-16-10-23(11-17-33)27(34)32-14-8-22(9-15-32)21-6-12-29-13-7-21/h4-7,12-13,18-19,22-23H,8-11,14-17H2,1-3H3
• InChIKey: UBGQLKXBEMGMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(propan-2-yl)-2-{4-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidin-1-yl}quinazoline
• IUPAC传统名: 6-isopropyl-4-methyl-2-{4-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidin-1-yl}quinazoline
• 别名: 6-isopropyl-4-methyl-2-(4-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}-1-piperidinyl)quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.189151
• LogD (pH = 7.4): 4.352911
• Log P: 4.3553085
• 摩尔折射率: 136.5836 cm^3
• 极化性: 53.118404 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -7.14
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3