N,N-dimethyl-5-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}pyrimidin-2-amine

• ChemBase编号: 790243
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(ncc(CN(C2CCN(CC2)C)Cc2cnccc2)cn1)N(C)C
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccnc1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C19H28N6/c1-23(2)19-21-12-17(13-22-19)15-25(14-16-5-4-8-20-11-16)18-6-9-24(3)10-7-18/h4-5,8,11-13,18H,6-7,9-10,14-15H2,1-3H3
• InChIKey: FWJCOHQTYGSHML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}pyrimidin-2-amine
• 别名: N,N-dimethyl-5-{[(1-methyl-4-piperidinyl)(3-pyridinylmethyl)amino]methyl}-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.749755
• LogD (pH = 7.4): -0.4284965
• Log P: 1.311569
• 摩尔折射率: 103.5464 cm^3
• 极化性: 39.11381 Å^3
• 极化表面积: 48.39 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: 1.8
• LOG S: -0.91
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6