1-(6-{methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 703216
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(cc(ncn1)N(CC1N(Cc2c(C1)cccc2)C)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C21H29N5O/c1-24-13-17-6-4-3-5-16(17)11-18(24)14-25(2)20-12-21(23-15-22-20)26-9-7-19(27)8-10-26/h3-6,12,15,18-19,27H,7-11,13-14H2,1-2H3
• InChIKey: CVALQSJPEBCABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(6-{methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-(6-{methyl[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]amino}-4-pyrimidinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.16487
• LogD (pH = 7.4): 1.6438633
• Log P: 2.615571
• 摩尔折射率: 111.5423 cm^3
• 极化性: 41.26714 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 2.39
• LOG S: -2.91
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4