(3R)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 742487
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)[C@@H]1NCc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H23N5O2/c25-19(17-9-14-3-1-2-4-15(14)11-20-17)21-12-16-10-18(23-13-22-16)24-5-7-26-8-6-24/h1-4,10,13,17,20H,5-9,11-12H2,(H,21,25)/t17-/m1/s1
• InChIKey: IOVXQSILMCAOIP-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3R)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (3R)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.372327
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2976785
• LogD (pH = 7.4): 0.44812632
• Log P: 1.0445918
• 摩尔折射率: 99.7357 cm^3
• 极化性: 37.809624 Å^3
• 极化表面积: 79.38 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: 2
• Log P: -0.81
• LOG S: -2.4
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4