1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 392068
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-16-5-6-18(17(2)23-16)19-7-10-22-20(24-19)26-13-8-21(27,9-14-26)15-25-11-3-4-12-25/h5-7,10,27H,3-4,8-9,11-15H2,1-2H3
• InChIKey: XMZZMNCMTRESKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.328641
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3543327
• LogD (pH = 7.4): -0.8853714
• Log P: 1.5809792
• 摩尔折射率: 108.0612 cm^3
• 极化性: 42.374954 Å^3
• 极化表面积: 65.38 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: 3.28
• LOG S: -3.67
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4