N4-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 676718
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(nc2c(c1NC[C@@H]1Oc3c(CC1)cccc3)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NC[C@H]2CCc3c(O2)cccc3)c2c(n1)CNCC2)C
• InChI: InChI=1S/C19H25N5O/c1-24(2)19-22-16-12-20-10-9-15(16)18(23-19)21-11-14-8-7-13-5-3-4-6-17(13)25-14/h3-6,14,20H,7-12H2,1-2H3,(H,21,22,23)/t14-/m1/s1
• InChIKey: YCTKJVLYNJPKKJ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.301558
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.44003004
• LogD (pH = 7.4): 2.1648455
• Log P: 2.771784
• 摩尔折射率: 101.7726 cm^3
• 极化性: 37.56824 Å^3
• 极化表面积: 62.31 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: 2
• Log P: 3.42
• LOG S: -3.59
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 4