N,2-dimethyl-6-(piperidin-3-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 595748
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(noc2c1CCCC2)CN(c1nc(nc(c1)C1CNCCC1)C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C19H27N5O/c1-13-21-16(14-6-5-9-20-11-14)10-19(22-13)24(2)12-17-15-7-3-4-8-18(15)25-23-17/h10,14,20H,3-9,11-12H2,1-2H3
• InChIKey: SLOKNBSDPMOYDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-6-(piperidin-3-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-6-(piperidin-3-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrimidin-4-amine
• 别名: N,2-dimethyl-6-piperidin-3-yl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22993776
• LogD (pH = 7.4): 0.9270228
• Log P: 3.1939034
• 摩尔折射率: 100.004 cm^3
• 极化性: 37.10686 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.93
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4