2-amino-2-methyl-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 677743
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc(nc(c1)C1CCN(C(=O)C(N)(C)C)CC1)C)N1CCOCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCOCC1)C1CCN(CC1)C(=O)C(N)(C)C
• InChI: InChI=1S/C18H29N5O2/c1-13-20-15(12-16(21-13)22-8-10-25-11-9-22)14-4-6-23(7-5-14)17(24)18(2,3)19/h12,14H,4-11,19H2,1-3H3
• InChIKey: JTTIXDKRGYCBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-methyl-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-amino-2-methyl-1-{4-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: (1,1-dimethyl-2-{4-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}-2-oxoethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.351124
• LogD (pH = 7.4): -0.350604
• Log P: 0.91284525
• 摩尔折射率: 98.3192 cm^3
• 极化性: 37.360603 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.96
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3